Universität Augsburg
Institut für Physik


Udo Schwingenschlögl

• E.M. Alhajji, J. Yin, J.J. Jin, M.N. Hedhili, U. Schwingenschlögl, and H.N. Alshareef
  Engineering of carbon anodes by laser irradiation for advanced sodium-ion batteries
  Materials Today Energy 38, 101404 (2023)
• N. Zhao, S. Tyagi, and U. Schwingenschlögl
  Design of ohmic contacts between Janus MoSSe and two-dimensional metals
  NPG Asia Materials 15, 71 (2023)
• M. Ashraf, R. Ali, I. Khan, N. Ullah, M.S. Ahmad, T. Kida, S. Wooh, W. Tremel, U. Schwingenschlögl, and M.N. Tahir
  Bandgap engineering of melon using highly reduced graphene oxide for enhanced photoelectrochemical hydrogen evolution
  Advanced Materials 35, 2301342 (2023)
• P. Gnanasekar, K. Peramaiah, H.F. Zhang, M.K. Eswaran, R.R. Pradhan, U. Schwingenschlögl, T.K. Ng, Q.Q. Gan, J. Kulandaivel, K.-W. Huang, and B.S. Ooi
  Protecting and enhancing the photoelectrocatalytic performance of InGaN nanowires toward nitrogen reduction to ammonia synthesis
  ACS Applied Energy Materials 6, 10784-10793 (2023)
• A.S. Voronin, D.T. Ho, and U. Schwingenschlögl
  Functionalized carbon honeycomb membranes for reverse osmosis water desalination
  Advanced Materials Interfaces 10, 2300250 (2023)
• H.M. Abdullah, A. El Mouhafid, G. Shukla, and U. Schwingenschlögl
  Dual-gated bilayer graphene with layer mismatch
  Physical Review B 108, 155434 (2023)
• G. Shukla, H.M. Abdullah, and U. Schwingenschlögl
  Potential of AlP and GaN as barriers in magnetic tunnel junctions
  Nanoscale 15, 15161-15170 (2023)
• P.C. Rout, A. Ray, and U. Schwingenschlögl
  Ferromagnetism and ferroelectricity in a superlattice of antiferromagnetic perovskite oxides without ferroelectric polarization
  NPJ Computational Materials 9, 165 (2023)
• R. Albaridy, D. Periyanagounder, D. Naphade, C.-J. Lee, M. Hedhili, Y. Wan, W.-H. Chang, T.D. Anthopoulos, V. Tung, A. Aljarb, and U. Schwingenschlögl
  Strain-induced sulfur vacancies in monolayer MoS₂
  ACS Materials Letters 5, 2584-2593 (2023)
• E. Al Dawood, A. Shafique, and U. Schwingenschlögl
  Anomalous ultralow lattice thermal conductivity in mixed-anion Ba₄Sb₂Se and Ba₄Sb₂Te
  ACS Applied Electronic Materials 5, 4268-4274 (2023)
• D.T. Ho, T.P.N. Nguyen, A. Jangir, and U. Schwingenschlögl
  Graphene foam membranes with tunable pore size for next-generation reverse osmosis water desalination
  Nanoscale Horizons 8, 1082-1089 (2023)
• H. Lou, U. Schwingenschlögl, and G.C. Yang
  FeC₆N monolayer with ideal properties for water splitting
  Applied Surface Science 626, 157203 (2023)
• M. Khan, M.I. Abdullah, A. Samad, Z.A. Shao, T. Mushiana, A. Akhtar, A. Hameed, N. Zhang, U. Schwingenschlögl, and M.M. Ma
  Inhibitor and activator: Dual role of subsurface sulfide enables selective and efficient electro-oxidation of methanol to formate on CuS@CuO core-shell nanosheet arrays
  Small 19, 2205499 (2023)
• C.J. Wang, X.M. Xu, S. Tyagi, P.C. Rout, U. Schwingenschlögl, B. Sarkar, V. Khandelwal, X.K. Liu, L.F. Gao, M.N. Hedhili, H.N. Alshareef, and X.H. Li
  Ti₃C₂T_x MXene van der Waals gate contact for GaN high electron mobility transistors
  Advanced Materials 35, 2211738 (2023)
• G. Shukla, H.M. Abdullah, A. Ray, S. Tyagi, A. Manchon, S. Sanvito, and U. Schwingenschlögl
  ZnSe and ZnTe as tunnel barriers for Fe-based spin valves
  Physical Chemistry Chemical Physics 25, 13533-13541 (2023)
• D. Dombrowski, A. Samad, K. Mehlich, T. Chagas, U. Schwingenschlögl, and C. Busse
  Phase engineering in tantalum sulfide monolayers on Au(111)
  2D Materials 10, 025005 (2023)
• R.R. Pradhan, M.K. Eswaran, A.S. Subbiah, A. Babayigit, S. De Wolf, and U. Schwingenschlögl
  Elucidating the role of contact-induced gap states and passivation molecules at perovskite/metal contacts
  ACS Applied Energy Materials 6, 4111-4118 (2023)
• J. Yin, J.J. Jin, C.L. Chen, Y.J. Lei, Z.N. Tian, Y.Z. Wang, Z.M. Zhao, A.-H. Emwas, Y.P. Zhu, Y. Han, U. Schwingenschlögl, W.L. Zhang, and H.N. Alshareef
  Preferential pyrolysis construction of carbon anodes with 8400 h lifespan for high-energy-density K-ion batteries
  Angewandte Chemie International Edition 62, e202301396 (2023)
• H. Hohmann, T. Hofmann, T. Helbig, S. Imhof, H. Brand, L.K. Upreti, A. Stegmaier, A. Fritzsche, T. Müller, U. Schwingenschlögl, C.H. Lee, M. Greiter, L.W. Molenkamp, T. Kießling, and R. Thomale
  Observation of cnoidal wave localization in nonlinear topolectric circuits
  Physical Review Research 5, L012041 (2023)
• T. Chagas, K. Mehlich, A. Samad, C. Grover, D. Dombrowski, J.Q. Cai, U. Schwingenschlögl, and C. Busse
  Nucleation stage for the oriented growth of tantalum sulfide monolayers on Au(111)
  The Journal of Physical Chemistry C 172, 5622-5630 (2023)
• W. Zhang, C.C. Chai, Q.Y. Fan, Y.T. Yang, M.L. Sun, M. Palummo, and U. Schwingenschlögl
  Two-dimensional borocarbonitrides for photocatalysis and photovoltaics
  Journal of Materials Chemistry C 11, 3875-3884 (2023)
• S. Tyagi, P.C. Rout, U. Lüders, U. Eckern, and U. Schwingenschlögl
  (LaCrO₃)_m/SrCrO₃ superlattices as transparent p-type semiconductors with finite magnetization
  Nanoscale Advances 5, 1714-1721 (2023)
• P.C. Rout and U. Schwingenschlögl
  Ca₂FeOsO₆/Sr₂FeOsO₆ superlattice: Multiferroicity above room temperature with giant hybrid-improper ferroelectric polarization and high photovoltaic efficiency
  Physical Review B 107, 094419 (2023)
• H.F. Zhang, J.-H. Min, T.-H. Chung, K.J. Lee, P. Gnanasekar, J.-W. Min, T.-Y. Park, Y. Wang, T.K. Ng, U. Schwingenschlögl, Q.Q. Gan, and B.S. Ooi
  Nanostructured gallium nitride membrane at wafer scale for photo(electro)catalytic polluted water remediation
  Advanced Science 10, 2205612 (2023)
• Z.M. Zhao, J. Lai, D.T. Ho, Y.J. Lei, J. Yin, L. Chen, U. Schwingenschlögl, and H.N. Alshareef
  A novel "water-in-ionic liquid" electrolyte for Zn metal batteries
  ACS Energy Letters 8, 608-618 (2023)
• C. Shang, S. Liu, R.W. Shao, P. Han, X.N. Zang, X.L. Zhang, K.N. Salama, W.L. Gao, C.H. Lee, R. Thomale, A. Manchon, S. Zhang, T.J. Cui, and U. Schwingenschlögl
  Experimental identification of the second-order non-Hermitian skin effect with physics-graph-informed machine learning
  Advanced Science 9, 2202922 (2022)
• W.K. Chen, H.F. Li, X.F. Liang, Y.Z. Tang, Z.M. Liu, Y. He, and U. Schwingenschlögl
  Interfacial energy level modulation by tuning the electronic character of covalent organic frameworks: A linker functionalization strategy
  The Journal of Physical Chemistry C 126, 21496-21506 (2022)
• S. Tyagi, P.C. Rout, and U. Schwingenschlögl
  High-performance junction-free field-effect transistor based on blue phosphorene
  NPJ 2D Materials and Applications 6, 86 (2022)
• W.L. Zhang, J. Yin, W.B. Jian, Y. Wu, L.H. Chen, M.L. Sun, U. Schwingenschlögl, X.Q. Qiu, and H.N. Alshareef
  Supermolecule-mediated defect engineering of porous carbons for zinc-ion hybrid capacitors
  Nano Energy 103, 107827 (2022)
• B. Tian, J.Z. Li, A. Samad, U. Schwingenschlögl, M. Lanza, and X.X. Zhang
  Production of large-area nucleus-free single-crystal graphene-mesh metamaterials with zigzag edges
  Advanced Materials 34, 2201253 (2022)
• K. Ren, Y. Yan, Z.R. Zhang, M.L. Sun, and U. Schwingenschlögl
  A family of Li_xB_y monolayers with a wide spectrum of potential applications
  Applied Surface Science 604, 154317 (2022)
• M.L. Sun, M. Re Fiorentin, U. Schwingenschlögl, and M. Palummo
  Excitons and light-emission in semiconducting MoSi₂X₄ two-dimensional materials
  NPJ 2D Materials and Applications 6, 81 (2022)
• J.Z. Li, A. Samad, U. Schwingenschlögl, B. Tian, M. Lanza, and X.X. Zhang
  Morphology-control growth of graphene islands by nonlinear carbon supply
  Advanced Materials 34, 2206080 (2022)
• A. Jangir, D.T. Ho, and U. Schwingenschlögl
  Tuneable Poisson's ratio of monolayer GeS and Ge₂SSe
  Extreme Mechanics Letters 56, 101838 (2022)
• M. Tang, U. Schwingenschlögl, and G.C. Yang
  The metallic C₆S monolayer with high specific capacity for K-ion batteries
  Materials Today Chemistry 25, 100951 (2022)
• P.C. Rout and U. Schwingenschlögl
  Large spin coherence length and high photovoltaic efficiency of the room temperature ferrimagnet Ca₂FeOsO₆ by strain engineering
  Advanced Science 9, 2106037 (2022)
• N. Yedukondalu, A. Shafique, S.C.R. Roshan, M. Barhoumi, R. Muthaiah, L. Ehm, J.B. Parise, and U. Schwingenschlögl
  Lattice instability and ultralow lattice thermal conductivity of layered PbIF
  ACS Applied Materials & Interfaces 14, 40738-40748 (2022)
• M. Khan, A. Hameed, A. Samad, T. Mushiana, M.I. Abdullah, A. Akhtar, R.S. Ashraf, N. Zhang, B.G. Pollet, U. Schwingenschlögl, and M.M. Ma
  In situ grown oxygen-vacancy-rich copper oxide nanosheets on a copper foam electrode afford the selective oxidation of alcohols to value-added chemicals
  Communications Chemistry 5, 109 (2022)
• J. Yin, Y.Z. Wang, Y.P. Zhu, J.J. Jin, C.L. Chen, Y.Y. Yuan, Z. Bayhan, N. Salah, N.A. Alhebshi, W.L. Zhang, U. Schwingenschlögl, and H.N. Alshareef
  Regulating the redox reversibility of zinc anode toward stable aqueous zinc batteries
  Nano Energy 99, 107331 (2022)
• J.Z. Li, M.G. Chen, A. Samad, H.C. Dong, A. Ray, J.W. Zhang, X.C. Jiang, U. Schwingenschlögl, J. Domke, C.L. Chen, Y. Han, T. Fritz, R.S. Ruoff, B. Tian, and X.X. Zhang
  Wafer-scale single-crystal monolayer graphene grown on sapphire substrate
  Nature Materials 21, 740-747 (2022)
• J.J. Jin and U. Schwingenschlögl
  Exploration of two-dimensional molybdenum-borides and potential applications
  NPJ 2D Materials and Applications 6, 49 (2022)
• J. Liu, M. De Bastiani, E. Aydin, G.T. Harrison, Y.J. Gao, R.R. Pradhan, M.K. Eswaran, M. Mandal, W.B. Yan, A. Seitkhan, M. Babics, A.S. Subbiah, E. Ugur, F.Z. Xu, L.J. Xu, M.C. Wang, A. ur Rehman, A. Razzaq, J.X. Kang, R. Azmi, A.A. Said, F.H. Isikgor, T.G. Allen, D. Andrienko, U. Schwingenschlögl, F. Laquai, and S. De Wolf
  Efficient and stable perovskite-silicon tandem solar cells through contact displacement by MgF_x
  Science 377, 302-306 (2022)
• A. Shafique, H. Aboushehada, A. Samad, and U. Schwingenschlögl
  Excellent thermoelectric performance of the metal sulfide CuTaS₃
  ACS Applied Energy Materials 5, 7364-7370 (2022)
• A. Samad, A. Shafique, U. Schwingenschlögl, Z.W. Ji, and G.F. Luo
  Monolayer, bilayer, and bulk BSi as potential anode materials of Li-ion batteries
  ChemPhysChem 23, e202200041 (2022)
• J.R. Yuan, Q.Y. Wei, M.L. Sun, X.H. Yan, Y.Q. Cai, L. Shen, and U. Schwingenschlögl
  Protected valley states and generation of valley- and spin-polarized current in monolayer MA₂Z₄
  Physical Review B 105, 195151 (2022)
• H.Y. Albuhairan, H.M. Abdullah, and U. Schwingenschlögl
  Transport and confinement in bilayer chiral borophene
  2D Materials 9, 025031 (2022)
• X.N. Zang, C. Shang, P.C. Zhang, Y.L. Zhu, Z.Y. Zhu, and U. Schwingenschlögl
  Reply to "Comment on 'Origin of symmetry-forbidden high-order harmonic generation in the time-dependent Kohn-Sham formulation'"
  Physical Review A 105, 047102 (2022)
• A. Jangir, D.T. Ho, and U. Schwingenschlögl
  Comment on "Electrical switch of Poisson's ratio in IV-VI monolayers via pseudophase transitions"
  The Journal of Physical Chemistry Letters 13, 3609-3610 (2022)
• R. Azmi, E. Ugur, A. Seitkhan, F. Aljamaan, A.S. Subbiah, J. Liu, G.T. Harrison, M.I. Nugraha, M.K. Eswaran, M. Babics, Y. Chen, F.Z. Xu, T.G. Allen, A. ur Rehman, C.-L. Wang, T.D. Anthopoulos, U. Schwingenschlögl, M. De Bastiani, E. Aydin, and S. De Wolf
  Damp heat-stable perovskite solar cells with tailored-dimensionality 2D/3D heterojunctions
  Science 376, 73-77 (2022)
• M.M. Alsabban, M.K. Eswaran, K. Peramaiah, W. Wahyudi, X.L. Yang, V. Ramalingam, M.N. Hedhili, X.H. Miao, U. Schwingenschlögl, L.-J. Li, V. Tung, and K.-W. Huang
  Unusual activity of rationally designed cobalt phosphide/oxide heterostructure composite for hydrogen production in alkaline medium
  ACS Nano 16, 3906-3916 (2022)
• Q.Y. Fan, R.D. Zhao, W. Zhang, Y.X. Song, M.L. Sun, and U. Schwingenschlögl
  Low-energy Ga₂O₃ polymorphs with low electron effective masses
  Physical Chemistry Chemical Physics 24, 7045-7049 (2022)
• D.W. Lu, Z.Y. Zhou, Z.H. Wang, D.T. Ho, G. Sheng, L. Chen, Y.M. Zhao, X. Li, L. Cao, U. Schwingenschlögl, J. Ma, and Z.P. Lai
  An ultrahigh-flux nanoporous graphene membrane for sustainable seawater desalination using low-grade heat
  Advanced Materials 34, 2109718 (2022)
• X.N. Zang, N. Singh, M.T. Lusk, and U. Schwingenschlögl
  Conversion of twisted light to twisted excitons using carbon nanotubes
  NPJ Computational Materials 8, 42 (2022)
• G. Deokar, J.J. Jin, U. Schwingenschlögl, and P.M.F.J. Costa
  Chemical vapor deposition-grown nitrogen-doped graphene's synthesis, characterization and applications
  NPJ 2D Materials and Applications 6, 14 (2022)
• J.J. Jin, G. Deokar, P.M.F.J. Costa, and U. Schwingenschlögl
  Monolayer C₅N: A promising building block for the anode of K-ion batteries
  Physical Review Applied 17, 034055 (2022)
• M. De Bastiani, G. Armaroli, R. Jalmood, L. Ferlauto, X.L. Li, R. Tao, G.T. Harrison, M.K. Eswaran, R. Azmi, M. Babics, A.S. Subbiah, E. Aydin, T.G. Allen, C. Combe, T. Cramer, D. Baran, U. Schwingenschlögl, G. Lubineau, D. Cavalcoli, and S. De Wolf
  Mechanical reliability of fullerene/tin oxide interfaces in monolithic perovskite/silicon tandem cells
  ACS Energy Letters 7, 827-833 (2022)
• A. Albar and U. Schwingenschlögl
  Interfaces between Pb-free double perovskite Cs₂NaBiI₆ and MXenes Sc₂CO₂ and Sc₂C(OH)₂
  The Journal of Physical Chemistry Letters 13, 851-856 (2022)
• M. Tang, C. Wang, U. Schwingenschlögl, and G.C. Yang
  BC₆P monolayer: Isostructural and isoelectronic analogues of graphene with desirable properties for K-ion batteries
  Chemistry of Materials 33, 9262-9269 (2021)
• A. Ray, S. Tyagi, N. Singh, and U. Schwingenschlögl
  Inducing half-metallicity in monolayer MoSi₂N₄
  ACS Omega 6, 30371-30375 (2021)
• C.C. Silva, D. Dombrowski, A. Samad, J.Q. Cai, W. Jolie, J. Hall, P.T.P. Ryan, P.K. Thakur, D.A. Duncan, T.-L. Lee, U. Schwingenschlögl, and C. Busse
  Structure of monolayer 2H-TaS₂ on Au(111)
  Physical Review B 104, 205414 (2021)
• L. Cseri, R. Hardian, S. Anan, H. Vovusha, U. Schwingenschlögl, P.M. Budd, K. Sada, K. Kokado, and G. Szekely
  Bridging the interfacial gap in mixed-matrix membranes by nature-inspired design: Precise molecular sieving with polymer-grafted metal-organic frameworks
  Journal of Materials Chemistry A 9, 23793-23801 (2021)
• E. Volkova, A.K.N. Nair, J. Engelbrecht, U. Schwingenschlögl, S.Y. Sun, and G. Stenchikov
  Molecular dynamics modeling of kaolinite particle associations
  The Journal of Physical Chemistry C 125, 24126-24136 (2021)
• W.L. Zhang, M.L. Sun, J. Yin, K. Lu, U. Schwingenschlögl, X.Q. Qiu, and H.N. Alshareef
  Accordion-like carbon with high nitrogen doping for fast and stable K ion storage
  Advanced Energy Materials 11, 2101928 (2021)
• R. Galceran, B. Tian, J.Z. Li, F. Bonell, M. Jamet, C. Vergnaud, A. Marty, J.H. García, J.F. Sierra, M.V. Costache, S. Roche, S.O. Valenzuela, A. Manchon, X.X. Zhang, and U. Schwingenschlögl
  Control of spin-charge conversion in van der Waals heterostructures
  APL Materials 9, 100901 (2021)
• H.F. Li, H. Vovusha, S. Sharma, N. Singh, and U. Schwingenschlögl
  Modeling of n-alkanes on calcite/dolomite by molecular dynamics simulations and first-principles calculations
  Advanced Theory and Simulations 4, 2100226 (2021)
• W.L. Zhang, M.L. Sun, J. Yin, W.X. Wang, G. Huang, X.Q. Qiu, U. Schwingenschlögl, and H.N. Alshareef
  Rational design of carbon anodes by catalytic pyrolysis of graphitic carbon nitride for efficient storage of Na and K mobile ions
  Nano Energy 87, 106184 (2021)
• F.H. Akhtar, M.A. Abdulhamid, H. Vovusha, K.C. Ng, U. Schwingenschlögl, and G. Szekely
  Defining sulfonation limits of poly(ether-etherketone) for energy-efficient dehumidification
  Journal of Materials Chemistry A 9, 17740-17748 (2021)
• C.H. Zhang, J.W. Zhang, C. Liu, S.F. Zhang, Y. Yuan, P. Li, Y. Wen, Z. Jiang, B.J. Zhou, Y.J. Lei, D.X. Zheng, C.K. Song, Z.P. Hou, W.B. Mi, U. Schwingenschlögl, A. Manchon, Z.Q. Qiu, H.N. Alshareef, Y. Peng, and X.X. Zhang
  Chiral helimagnetism and one-dimensional magnetic solitons in a Cr-intercalated transition metal dichalcogenide
  Advanced Materials 33, 2101131 (2021)
• I. Smaili, S. Laref, J.H. Garcia, U. Schwingenschlögl, S. Roche, and A. Manchon
  Janus monolayers of magnetic transition metal dichalcogenides as an all-in-one platform for spin-orbit torque
  Physical Review B 104, 104415 (2021)
• F. AlQatari, M. Sajjad, R.H. Lin, K.-H. Li, U. Schwingenschlögl, and X.H. Li
  Lattice-matched III-nitride structures comprising BAlN, BGaN, and AlGaN for ultraviolet applications
  Materials Research Express 8, 086202 (2021)
• D.T. Ho and U. Schwingenschlögl
  Designing graphene origami structures with a giant isotropic negative coefficient of thermal expansion
  Extreme Mechanics Letters 47, 101357 (2021)
• S.M. Mariappan, M.K. Eswaran, U. Schwingenschlögl, T. Thangeeswari, E. Vinoth, M. Shkir, Z. Said, and B. Karthikeyan
  Impact of reducing agents on the ammonia sensing performance of silver decorated reduced graphene oxide: Experiment and first principles calculations
  Applied Surface Science 558, 149886 (2021)
• P.C. Rout and U. Schwingenschlögl
  Large magnetocrystalline anisotropy and giant coercivity in the ferrimagnetic double perovskite Lu₂NiIrO₆
  Nano Letters 21, 6807-6812 (2021)
• D. Dombrowski, A. Samad, C. Murray, M. Petrović, P. Ewen, T. Michely, M. Kralj, U. Schwingenschlögl, and C. Busse
  Two phases of monolayer tantalum sulfide on Au(111)
  ACS Nano 15, 13516-13525 (2021)
• M.L. Sun, Y. Luo, Y. Yan, and U. Schwingenschlögl
  Ultrahigh carrier mobility in the two-dimensional semiconductors B₈Si₄, B₈Ge₄, and B₈Sn₄
  Chemistry of Materials 33, 6475-6483 (2021)
• W. Zhang, C.C. Chai, Q.Y. Fan, Y.X. Song, Y.Q. Liu, Y.T. Yang, M.L. Sun, and U. Schwingenschlögl
  Semimetallic 2D alkynyl carbon materials with distorted type I Dirac cones
  The Journal of Physical Chemistry C 125, 18022-18030 (2021)
• N. Zhao and U. Schwingenschlögl
  Dipole-induced Ohmic contacts between monolayer Janus MoSSe and bulk metals
  NPJ 2D Materials and Applications 5, 72 (2021)
• P. Gnanasekar, M.K. Eswaran, G. Palanichamy, T.K. Ng, U. Schwingenschlögl, B.S. Ooi, and J. Kulandaivel
  Sustained solar-powered electrocatalytic H₂ production by seawater splitting using two-dimensional vanadium disulfide
  ACS Sustainable Chemistry & Engineering 9, 8572-8580 (2021)
• F.H. Isikgor, F. Furlan, J. Liu, E. Ugur, M.K. Eswaran, A.S. Subbiah, E. Yengel, M. De Bastiani, G.T. Harrison, S. Zhumagali, C.T. Howells, E. Aydin, M.C. Wang, N. Gasparini, T.G. Allen, A. ur Rehman, E. Van Kerschaver, D. Baran, I. McCulloch, T.D. Anthopoulos, U. Schwingenschlögl, F. Laquai, and S. De Wolf
  Concurrent cationic and anionic perovskite defect passivation enables 27.4% perovskite/silicon tandems with suppression of halide segregation
  Joule 5, 1566-1586 (2021)
• Y. Luo, M.L. Sun, J. Yu, and U. Schwingenschlögl
  Pd₄S₃Se₃, Pd₄S₃Te₃, and Pd₄Se₃Te₃: Candidate two-dimensional Janus materials for photocatalytic water splitting
  Chemistry of Materials 33, 4128-4134 (2021)
• N. Zhao and U. Schwingenschlögl
  Effective Doping of square/octagon-phase arsenene by adsorption of organic molecules
  Advanced Theory and Simulations 4, 2000300 (2021)
• S. Menouer, O. Miloud Abid, A. Benzair, A. Yakoubi, H. Khachai, and U. Schwingenschlögl
  First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd₂MgGe₂ and Gd₂MgGe₂ intermetallic compounds
  Scientific Reports 11, 10870 (2021)
• X.N. Zang, C. Shang, P.C. Zhang, Y.L. Zhu, Z.Y. Zhu, and U. Schwingenschlögl
  Origin of symmetry-forbidden high-order harmonic generation in the time-dependent Kohn-Sham formulation
  Physical Review A 103, 043106 (2021)
• I. Muhammad, U. Younis, H.H. Xie, A.A. Khan, A. Khaliq, A. Samad, U. Schwingenschlögl, and Q. Sun
  Borophene-based three-dimensional porous structures as anode materials for alkali metal-ion batteries with ultrahigh capacity
  Chemistry of Materials 33, 2976-2983 (2021)
• M.L. Sun and U. Schwingenschlögl
  Structure prototype outperforming MXenes in stability and performance in metal-ion batteries: A high throughput study
  Advanced Energy Materials 11, 2003633 (2021)
• A. Samad and U. Schwingenschlögl
  M₂X monolayers as anode materials for Li ion batteries
  Physical Review Applied 15, 034025 (2021)
• F.H. Isikgor, A.S. Subbiah, M.K. Eswaran, C.T. Howells, A. Babayigit, M. De Bastiani, E. Yengel, J. Liu, F. Furlan, G.T. Harrison, S. Zhumagali, J.I. Khan, F. Laquai, T.D. Anthopoulos, I. McCulloch, U. Schwingenschlögl, and S. De Wolf
  Scaling-up perovskite solar cells on hydrophobic surfaces
  Nano Energy 81, 105633 (2021)
• W. Zhang, C.C. Chai, Q.Y. Fan, M.L. Sun, Y.X. Song, Y.T. Yang, and U. Schwingenschlögl
  Two-dimensional tetrahex-GeC₂: A material with tunable electronic and optical properties combined with ultrahigh carrier mobility
  ACS Applied Materials & Interfaces 13, 14489-14496 (2021)
• A. Shafique, S. Sharma, M. Sajjad, and U. Schwingenschlögl
  Multivalley band structure and phonon-glass behavior of TlAgTe
  ACS Applied Energy Materials 4, 2174-2180 (2021)
• T. Yu, C. Wang, X. Yan, G.C. Yang, and U. Schwingenschlögl
  Anisotropic Janus SiP₂ monolayer as a photocatalyst for water splitting
  The Journal of Physical Chemistry Letters 12, 2464-2470 (2021)
• M.-S. Wu, J.-Y. Zhang, Y. Qian, K. Varga, U. Schwingenschlögl, and Z.-C. Yan
  Confined variational calculation of positronium-hydrogen scattering below the positronium excitation threshold
  Physical Review A 103, 022817 (2021)
• M.L. Sun and U. Schwingenschlögl
  Unique omnidirectional negative Poisson's ratio in δ-phase carbon monochalcogenides
  The Journal of Physical Chemistry C 125, 4133-4138 (2021)
• W.L. Zhang, M.L. Sun, J. Yin, E. Abou-Hamad, U. Schwingenschlögl, P.M.F.J. Costa, and H.N. Alshareef
  A cyclized polyacrylonitrile anode for alkali metal ion batteries
  Angewandte Chemie International Edition 60, 1355-1363 (2021)
• P.C. Rout and U. Schwingenschlögl
  Strain-attenuated spin frustration in double perovskite Sr₂FeOsO₆
  Physical Review B 103, 024426 (2021)
• S. Gulati, Z. Tabassum, U. Schwingenschlögl, and E. Iype
  Molecular dynamics simulation of dehydration of salt hydrates (MgSO₄·7H₂O and ZnSO₄·7H₂O)
  Materials Today: Proceedings 28, 1013-1017 (2020)
• W.Z. Guo, S.G. Surya, V. Babar, F.W. Ming, S. Sharma, H.N. Alshareef, U. Schwingenschlögl, and K.N. Salama
  Selective toluene detection with Mo₂CT_x MXene at room temperature
  ACS Applied Materials & Interfaces 12, 57218-57227 (2020)
• M.A. Abdulhamid, S.-H. Park, H. Vovusha, F.H. Akhtar, K.C. Ng, U. Schwingenschlögl, and G. Szekely
  Molecular engineering of high-performance nanofiltration membranes from intrinsically microporous poly(ether-ether-ketone)
  Journal of Materials Chemistry A 8, 24445-24454 (2020)
• Y.F. Wang, P. Xiang, A.B. Ren, H.G. Lai, Z.Q. Zhang, Z.P. Xuan, Z.X. Wan, J.Q. Zhang, X. Hao, L.L. Wu, M. Sugiyama, U. Schwingenschlögl, C. Liu, Z.G. Tang, J. Wu, Z.M. Wang, and D.W. Zhao
  MXene-modulated electrode/SnO₂ interface boosting charge transport in perovskite solar cells
  ACS Applied Materials & Interfaces 12, 53973-53983 (2020)
• M.L. Sun, Y. Yan, and U. Schwingenschlögl
  Beryllene: A promising anode material for Na- and K-ion batteries with ultrafast charge/discharge and high specific capacity
  The Journal of Physical Chemistry Letters 11, 9051-9056 (2020)
• D.T. Ho, S.Y. Kim, and U. Schwingenschlögl
  Graphene origami structures with superflexibility and highly tunable auxeticity
  Physical Review B 102, 174106 (2020)
• M.L. Sun and U. Schwingenschlögl
  δ-CS: A direct-band-gap semiconductor combining auxeticity, ferroelasticity, and potential for high-efficiency solar cells
  Physical Review Applied 14, 044015 (2020)
• S. Sharma, A. Shafique, and U. Schwingenschlögl
  Monolayer Ag₂S: Ultralow lattice thermal conductivity and excellent thermoelectric performance
  ACS Applied Energy Materials 3, 10147-10153 (2020)
• R. Albaridy, A. Manchon, and U. Schwingenschlögl
  Tunable magnetic anisotropy in Cr-trihalide Janus monolayers
  Journal of Physics: Condensed Matter 32, 355702 (2020)
• V. Babar, A. Murat, and U. Schwingenschlögl
  Effects of gas adsorption on monolayer Si₂BN and implications for sensing applications
  Journal of Physics: Condensed Matter 32, 355602 (2020)
• H.S. Qasem, H.M. Abdullah, M.A. Shukri, H. Bahlouli, and U. Schwingenschlögl
  Quantum dots in AA-stacked bilayer graphene
  Physical Review B 102, 075429 (2020)
• D.T. Ho, H.S. Park, S.Y. Kim, and U. Schwingenschlögl
  Graphene origami with highly tunable coefficient of thermal expansion
  ACS Nano 14, 8969-8974 (2020)
• H.F. Li, H. Vovusha, S. Sharma, N. Singh, and U. Schwingenschlögl
  Mechanism of wettability alteration of the calcite {10-14} surface
  Physical Chemistry Chemical Physics 22, 15365-15372 (2020)
• P. Xiang, S. Sharma, Z.M.M. Wang, J. Wu, and U. Schwingenschlögl
  Flexible C₆BN monolayers as promising anode materials for high-performance K-ion batteries
  ACS Applied Materials & Interfaces 12, 30731-30739 (2020)
• W.L. Zhang, J. Yin, M.L. Sun, W.X. Wang, C.L. Chen, M. Altunkaya, A.-H. Emwas, Y. Han, U. Schwingenschlögl, and H.N. Alshareef
  Direct pyrolysis of supermolecules: An ultrahigh edge-nitrogen doping strategy of carbon anodes for potassium-ion batteries
  Advanced Materials 32, 2000732 (2020)
• P. Kisszekelyi, R. Hardian, H. Vovusha, B.L. Chen, X.H. Zeng, U. Schwingenschlögl, J. Kupai, and G. Szekely
  Selective electrocatalytic oxidation of biomass-derived 5-hydroxymethylfurfural to 2,5-diformylfuran: From mechanistic investigations to catalyst recovery
  ChemSusChem 13, 3127-3136 (2020)
• M.L. Sun and U. Schwingenschlögl
  B₂P₆: A two-dimensional anisotropic Janus material with potential in photocatalytic water splitting and metal-ion batteries
  Chemistry of Materials 32, 4795-4800 (2020)
• N. Zhao and U. Schwingenschlögl
  Transition from Schottky to Ohmic contacts in Janus MoSSe/germanene heterostructures
  Nanoscale 12, 11448-11454 (2020)
• Z. Ali, B.S. Ghanem, Y.G. Wang, F. Pacheco, W. Ogieglo, H. Vovusha, G. Genduso, U. Schwingenschlögl, Y. Han, and I. Pinnau
  Finely tuned submicroporous thin-film molecular sieve membranes for highly efficient fluid separations
  Advanced Materials 32, 2001132 (2020)
• D.T. Ho, V.H. Ho, V. Babar, S.Y. Kim, and U. Schwingenschlögl
  Complex three-dimensional graphene structures driven by surface functionalization
  Nanoscale 12, 10172-10179 (2020)
• M.-S. Wu, J.-Y. Zhang, X. Gao, Y. Qian, H.-H. Xie, K. Varga, Z.-C. Yan, and U. Schwingenschlögl
  Confined variational calculation of o-Ps-He scattering properties
  Physical Review A 101, 042705 (2020)
• M. Suyetin, M.V. Peskov, and U. Schwingenschlögl
  Methane sorption in a family of qzd-MOFs: A multiscale computational study
  Chemical Engineering Journal 384, 123296 (2020)
• V. Babar, S. Sharma, and U. Schwingenschlögl
  Gas sensing performance of pristine and monovacant C₆BN monolayers evaluated by density functional theory and the nonequilibrium Green's function formalism
  The Journal of Physical Chemistry C 124, 5853-5860 (2020)
• M.L. Sun, W.C. Tang, S. Li, J.-P. Chou, A. Hu, and U. Schwingenschlögl
  Molecular doping of blue phosphorene: A first-principles investigation
  Journal of Physics: Condensed Matter 32, 055501 (2020)
• X.N. Zang, U. Schwingenschlögl, and M.T. Lusk
  Identification and resolution of unphysical multielectron excitations in the real-time time-dependent Kohn-Sham formulation
  Physical Review Letters 124, 026402 (2020)
• M. Alattas and U. Schwingenschlögl
  Electronic states at the zigzag edges of graphene terraces
  Physica Status Solidi RRL 13, 1900513 (2019)
• M. Suyetin, M.V. Peskov, and U. Schwingenschlögl
  Outstanding methane gravimetric working capacity of computationally designed rhr-MOFs
  Microporous and Mesoporous Materials 290, 109621 (2019)
• M. Sajjad, N. Singh, M. De Bastiani, S. De Wolf, and U. Schwingenschlögl
  Copper thiocyanate and copper selenocyanate hole transport layers: Determination of band offsets with silicon and hybrid perovskites from first principles
  Physica Status Solidi RRL 13, 1900328 (2019)
• H. Vovusha, T. Hussain, M. Sajjad, H. Lee, A. Karton, R. Ahuja, and U. Schwingenschlögl
  Sensitivity enhancement of stanene towards toxic SO₂ and H₂S
  Applied Surface Science 495, 143622 (2019)
• Y.B. Lin, B. Adilbekova, Y. Firdaus, E. Yengel, H. Faber, M. Sajjad, X.P. Zheng, E. Yarali, A. Seitkhan, O.M. Bakr, A. El-Labban, U. Schwingenschlögl, V. Tung, I. McCulloch, F. Laquai, and T.D. Anthopoulos
  17% efficient organic solar cells based on liquid exfoliated WS₂ as a replacement for PEDOT:PSS
  Advanced Materials 31, 1902965 (2019)
• G. Zhang, Y. Du, and U. Schwingenschlögl
  Diffusion equations expressed in molar fractions: Theory and application to ionic diffusion and demixing
  Physical Review E 100, 042124 (2019)
• M.L. Sun, J.-P. Chou, A. Hu, and U. Schwingenschlögl
  Point defects in blue phosphorene
  Chemistry of Materials 31, 8129-8135 (2019)
• J.-Y. Zhang, M.-S. Wu, Y. Qian, X. Gao, Y.-J. Yang, K. Varga, Z.-C. Yan, and U. Schwingenschlögl
  S-wave elastic scattering of o-Ps from H₂ at low energy
  Physical Review A 100, 032701 (2019)
• V. Babar, H. Vovusha, and U. Schwingenschlögl
  Density functional theory analysis of gas adsorption on monolayer and few layer transition metal dichalcogenides: Implications for sensing
  ACS Applied Nano Materials 2, 6076-6080 (2019)
• A. Albar and U. Schwingenschlögl
  Ab-initio investigation of the band alignment between Cu₂ZnSnS₄ and different buffer materials (Al₂ZnO₄, CeO₂, ZnSnO₃)
  Physica Status Solidi RRL 13, 1800649 (2019)
• A. Oranskaia and U. Schwingenschlögl
  Suppressing X-migrations and enhancing the phase stability of cubic FAPbX₃ (X = Br, I)
  Advanced Energy Materials 9, 1901411 (2019)
• F.H. Akhtar, M. Kumar, H. Vovusha, R. Shevate, L.F. Villalobos, U. Schwingenschlögl, and K.-V. Peinemann
  Scalable synthesis of amphiphilic copolymers for CO₂- and water-selective membranes: Effect of copolymer composition and chain length
  Macromolecules 52, 6213-6226 (2019)
• X.N. Zang and U. Schwingenschlögl
  First-principles methodology for determining the angular momentum of excitons
  Physical Review B 100, 045120 (2019)
• E. Aydin, M. De Bastiani, X.B. Yang, M. Sajjad, F. Aljamaan, Y. Smirnov, M.N. Hedhili, W.Z. Liu, T.G. Allen, L.J. Xu, E. Van Kerschaver, M. Morales-Masis, U. Schwingenschlögl, and S. De Wolf
  Zr-doped indium oxide (IZRO) transparent electrodes for perovskite-based tandem solar cells
  Advanced Functional Materials 29, 1901741 (2019)
• M. Sajjad, N. Singh, S. Sattar, S. De Wolf, and U. Schwingenschlögl
  Ultralow lattice thermal conductivity and thermoelectric properties of monolayer Tl₂O
  ACS Applied Energy Materials 2, 3004-3008 (2019)
• V. Babar, S. Sharma, and U. Schwingenschlögl
  New paradigm for gas sensing by two-dimensional materials
  The Journal of Physical Chemistry C 123, 13104-13109 (2019)
• E. Montes and U. Schwingenschlögl
  High-performance field-effect transistors based on αP and βP
  Advanced Materials 31, 1807810 (2019)
• N. Singh, S. Sharma, H. Vovusha, H.F. Li, and U. Schwingenschlögl
  Recent insights from computational materials chemistry into interfaces relevant to enhanced oil recovery
  Advanced Theory and Simulations 2, 1800183 (2019)
• Z.M. Shi, Z. Cao, X.J. Sun, Y.P. Jia, D.B. Li, L. Cavallo, and U. Schwingenschlögl
  Uncovering the mechanism behind the improved stability of 2D organic-inorganic hybrid perovskites
  Small 15, 1900462 (2019)
• M.A. Haque, A.N. Gandi, R. Mohanraman, Y.K. Weng, B. Davaasuren, A.-H. Emwas, C. Combe, D. Baran, A. Rothenberger, U. Schwingenschlögl, H.N. Alshareef, S. Dong, and T. Wu
  A 0D lead-free hybrid crystal with ultralow thermal conductivity
  Advanced Functional Materials 29, 1809166 (2019)
• Y.-P. Zhu, C. Xia, Y.J. Lei, N. Singh, U. Schwingenschlögl, and H.N. Alshareef
  Solubility contrast strategy for enhancing intercalation pseudocapacitance in layered MnO₂ electrodes
  Nano Energy 56, 357-364 (2019)
• M.M. Fadlallah, A.G. Abdelrahman, U. Schwingenschlögl, and A.A. Maarouf
  Graphene and graphene nanomesh supported nickel clusters: Electronic, magnetic, and hydrogen storage properties
  Nanotechnology 30, 085709 (2019)
• M. Sajjad, X.B. Yang, P. Altermatt, N. Singh, U. Schwingenschlögl, and S. De Wolf
  Metal-induced gap states in passivating metal/silicon contacts
  Applied Physics Letters 114, 071601 (2019)
• F.H. Akhtar, H. Vovusha, L.F. Villalobos, R. Shevate, M. Kumara, S.P. Nunes, U. Schwingenschlögl, and K.-V. Peinemann
  Highways for water molecules: Interplay between nanostructure and water vapor transport in block copolymer membranes
  Journal of Membrane Science 572, 641-649 (2019)
• T.A. Mellan, H. Wang, U. Schwingenschlögl, and R. Grau-Crespo
  Origin of the transition entropy in vanadium dioxide
  Physical Review B 99, 064113 (2019)
• M. Suyetin, M.V. Peskov, and U. Schwingenschlögl
  Computational tuning of the paddlewheel tcb-MOF family for advanced methane sorption
  ACS Applied Energy Materials 2, 222-231 (2019)
• N.M. Alsaleh, E. Shoko, and U. Schwingenschlögl
  Pressure-induced conduction band convergence in the thermoelectric ternary chalcogenide CuBiS₂
  Physical Chemistry Chemical Physics 21, 662-673 (2019)
• M.M. Fadlallah, M.F. Shibl, T.J.H. Vlugt, and U. Schwingenschlögl
  Theoretical study on cation codoped SrTiO₃ photocatalysts for water splitting
  Journal of Materials Chemistry A 6, 24342-24349 (2018)
• M. Alattas and U. Schwingenschlögl
  Band gap control in bilayer graphene by co-coping with B-N pairs
  Scientific Reports 8, 17689 (2018)
• S. Sattar, Y.Y. Zhang, and U. Schwingenschlögl
  Stacking effects in van der Waals heterostructures of silicene and hexagonal boron nitride
  Advanced Theory and Simulations 1, 1800083 (2018)
• E. Aydin, J. Troughton, M. De Bastiani, E. Ugur, M. Sajjad, A. Alzahrani, M. Neophytou, U. Schwingenschlögl, F. Laquai, D. Baran, and S. De Wolf
  Room-temperature-sputtered nanocrystalline nickel oxide as hole transport layer for p-i-n perovskite solar cells
  ACS Applied Energy Materials 1, 6227-6233 (2018)
• Y.-T. Du, X. Kan, F. Yang, L.-Y. Gan, and U. Schwingenschlögl
  MXene/graphene heterostructures as high-performance electrodes for Li-ion batteries
  ACS Applied Materials & Interfaces 10, 32867-32873 (2018)
• N.M. Alsaleh, E. Shoko, M. Arsalan, and U. Schwingenschlögl
  Thermoelectric materials under pressure
  Physica Status Solidi RRL 12, 1800083 (2018)
• M. Kandeel, A. Al-Taher, H.F. Li, U. Schwingenschlögl, and M. Al-Nazawi
  Molecular dynamics of middle east respiratory syndrome coronavirus (MERS CoV) fusion heptad repeat trimers
  Computational Biology and Chemistry 75, 205-212 (2018)
• X.N. Zang, N. Singh, and U. Schwingenschlögl
  Topological characterization of carbon nanotubes
  Journal of Physics: Condensed Matter 30, 335301 (2018)
• X.N. Zang, N. Singh, and U. Schwingenschlögl
  Valley-dependent current generation in nanotubes by twisted light
  Physical Review B 98, 085401 (2018)
• J.J. Zhu, A.N. Gandi, and U. Schwingenschlögl
  Potential of B/Al-doped silicene electrodes in Na/K-ion batteries
  Advanced Theory and Simulations 1, 1800017 (2018)
• Q.Q. Dai, U. Eckern, and U. Schwingenschlögl
  Effects of oxygen vacancies on the electronic structure of the (LaVO₃)₆/SrVO₃ superlattice: A computational study
  New Journal of Physics 20, 073011 (2018)
• C.-S. Huang, A. Murat, V. Babar, E. Montes, and U. Schwingenschlögl
  Adsorption of the gas molecules NH₃, NO, NO₂, and CO on borophene
  The Journal of Physical Chemistry C 122, 14665-14670 (2018)
• V. Babar, S. Sharma, and U. Schwingenschlögl
  Highly sensitive sensing of NO and NO₂ gases by monolayer C₃N
  Advanced Theory and Simulations 1, 1700008 (2018)
• Q.Q. Dai, U. Lüders, R. Frésard, U. Eckern, and U. Schwingenschlögl
  Electronic reconstruction in (LaVO₃)_m/SrVO₃ (m = 5, 6) superlattices
  Advanced Materials Interfaces 5, 1701169 (2018)
• Z.M. Shi, Q.Y. Zhang, and U. Schwingenschlögl
  Alloying as a route to monolayer transition metal dichalcogenides with improved optoelectronic performance: Mo(S_1-xSe_x)₂ and Mo_1-yW_yS₂
  ACS Applied Energy Materials 1, 2208-2214 (2018)
• S. Sharma, N. Singh, and U. Schwingenschlögl
  Two-dimensional tellurene as excellent thermoelectric material
  ACS Applied Energy Materials 1, 1950-1954 (2018)
• S.H. Yoon, M. Gaul, S. Sharma, K.H. Son, H. Hagemann, D. Ziegenbalg, U. Schwingenschlögl, M. Widenmeyer, and A. Weidenkaff
  Photocatalytic CO₂ reduction by Cr-substituted Ba₂(In_2-xCr_x)O₅·(H₂O)_δ (0.04 ≤ x ≤ 0.60)
  Solid State Sciences 78, 22-29 (2018)
• M.S. Amer, W.H. Wang, K. Kollins, H. Altalebi, and U. Schwingenschlögl
  On the evaporation kinetics of [60] fullerene in aromatic organic solvents
  Physical Chemistry Chemical Physics 20, 11296-11305 (2018)
• Q.Y. Zhang and U. Schwingenschlögl
  Rashba effect and enriched spin-valley coupling in GaX/MX₂ (M = Mo, W; X = S, Se, Te) heterostructures
  Physical Review B 97, 155415 (2018)
• N. Richter, D. Weber, F. Martin, N. Singh, U. Schwingenschlögl, B.V. Lotsch, and M. Kläui
  Temperature-dependent magnetic anisotropy in the layered magnetic semiconductors CrI₃ and CrBr₃
  Physical Review Materials 2, 024004 (2018)
• A. Albar, H.A. Tahini, and U. Schwingenschlögl
  Metallicity at interphase boundaries due to polar catastrophe induced by charge density discontinuity
  NPG Asia Materials 10, e469 (2018)
• S. Sattar, N. Singh, and U. Schwingenschlögl
  Silicene on monolayer PtSe₂: From strong to weak binding via NH₃ intercalation
  ACS Applied Materials & Interfaces 10, 4266-4270 (2018)
• M. Sajjad, N. Singh, and U. Schwingenschlögl
  Strongly bound excitons in monolayer PtS₂ and PtSe₂
  Applied Physics Letters 112, 043101 (2018)
• J.J. Zhu, A. Chroneos, L. Wang, F. Rao, and U. Schwingenschlögl
  Stress-enhanced lithiation in MAX compounds for battery applications
  Applied Materials Today 9, 192-195 (2017)
• A.N. Gandi and U. Schwingenschlögl
  Thermoelectric properties of the XCoSb (X: Ti, Zr, Hf) half-Heusler alloys
  Physica Status Solidi B 254, 1700419 (2017)
• S.-L. Li, H. Yin, X. Kan, L.-Y. Gan, U. Schwingenschlögl, and Y. Zhao
  Potential of transition metal atoms embedded in buckled monolayer g-C₃N₄ as single-atom catalysts
  Physical Chemistry Chemical Physics 19, 30069-30077 (2017)
• C. Morari, W.H. Appelt, A. Östlin, A. Prinz-Zwick, U. Schwingenschlögl, U. Eckern, and L. Chioncel
  Spin-polarized ballistic conduction through correlated Au-NiMnSb-Au heterostructures
  Physical Review B 96, 205137 (2017)
• Y.Y. Zhang, Q.Y. Zhang, and U. Schwingenschlögl
  Spin-charge separation in finite length metallic carbon nanotubes
  Nano Letters 17, 6747-6751 (2017)
• F.H. Akhtar, M. Kumar, L.F. Villalobos, H. Vovusha, R. Shevate, U. Schwingenschlögl, and K.-V. Peinemann
  Polybenzimidazole-based mixed membranes with exceptionally high water vapor permeability and selectivity
  Journal of Materials Chemistry A 5, 21807-21819 (2017)
• S. Sharma, S. Kumar, and U. Schwingenschlögl
  Arsenene and antimonene: Two-dimensional materials with high thermoelectric figures of merit
  Physical Review Applied 8, 044013 (2017)
• H.A. Tahini, X. Tan, W. Zhou, Z.H. Zhu, U. Schwingenschlögl, and S.C. Smith
  Sc and Nb dopants in SrCoO₃ modulate electronic and vacancy structures for improved water splitting and SOFC cathodes
  Energy Storage Materials 9, 229-234 (2017)
• Z. Xu, Q.Y. Zhang, Q. Shen, Y.C. Cheng, U. Schwingenschlögl, and W. Huang
  First-principles prediction of Tl/SiC for valleytronics
  Journal of Materials Chemistry C 5, 10427-10433 (2017)
• S. Kumar, S. Sharma, V. Babar, and U. Schwingenschlögl
  Ultralow lattice thermal conductivity in monolayer C₃N as compared to graphene
  Journal of Materials Chemistry A 5, 20407-20411 (2017)
• D.L. Kim, H. Vovusha, U. Schwingenschlögl, and S.P. Nunes
  Polyethersulfone flat sheet and hollow fiber membranes from solutions in ionic liquids
  Journal of Membrane Science 539, 161-171 (2017)
• J.T. Obodo, A. Murat, and U. Schwingenschlögl
  Quantum transport through tunable molecular diodes
  Scientific Reports 7, 7324 (2017)
• J.J. Zhu, H.N. Alshareef, and U. Schwingenschlögl
  Functionalized NbS₂ as cathode for Li- and Na-ion batteries
  Applied Physics Letters 111, 043903 (2017)
• F. Cossu, H.A. Tahini, N. Singh, and U. Schwingenschlögl
  Charge driven metal-insulator transitions in LaMnO₃|SrTiO₃ (111) superlattices
  Europhysics Letters (EPL) 118, 57001 (2017)
• H.F. Liang, C. Xia, Q. Jiang, A.N. Gandi, U. Schwingenschlögl, and H.N. Alshareef
  Low temperature synthesis of ternary metal phosphides using plasma for asymmetric supercapacitors
  Nano Energy 35, 331-340 (2017)
• M. Willatzen, L.C. Lew Yan Voon, A.N. Gandi, and U. Schwingenschlögl
  3D continuum phonon model for group-IV 2D materials
  Beilstein Journal of Nanotechnology 8, 1345-1356 (2017)
• E. Montes and U. Schwingenschlögl
  Superior selectivity and sensitivity of blue phosphorus nanotubes in gas sensing applications
  Journal of Materials Chemistry C 5, 5365-5371 (2017)
• B. Amin, U. Eckern, and U. Schwingenschlögl
  Thermoelectric properties of the misfit cobaltate Ca₃Co₄O₉
  Applied Physics Letters 110, 233505 (2017)
• J.J. Zhu and U. Schwingenschlögl
  P and Si functionalized MXenes for metal-ion battery applications
  2D Materials 4, 025073 (2017)
• S.O. Akande, A. Chroneos, and U. Schwingenschlögl
  O vacancy formation in (Pr/Gd)BaCo₂O_5.5 and the role of antisite defects
  Physical Chemistry Chemical Physics 19, 11455-11459 (2017)
• H.F. Liang, A.N. Gandi, C. Xia, M.N. Hedhili, D.H. Anjum, U. Schwingenschlögl, and H.N. Alshareef
  Amorphous NiFe-OH/NiFeP electrocatalyst fabricated at low temperature for water oxidation applications
  ACS Energy Letters 2, 1035-1042 (2017)
• Y. Wang, Q.Y. Zhang, Q. Shen, Y.C. Cheng, U. Schwingenschlögl, and W. Huang
  Lead monoxide: A two-dimensional ferromagnetic semiconductor induced by hole-doping
  Journal of Materials Chemistry C 5, 4520-4525 (2017)
• S. Sattar and U. Schwingenschlögl
  Electronic properties of graphene-PtSe₂ contacts
  ACS Applied Materials & Interfaces 9, 15809-15813 (2017)
• C. Xia, H.F. Liang, J.J. Zhu, U. Schwingenschlögl, and H.N. Alshareef
  Active edge sites engineering in nickel cobalt selenide solid solutions for highly efficient hydrogen evolution
  Advanced Energy Materials 7, 1602098 (2017)
• H.A. Tahini, X. Tan, U. Schwingenschlögl, and S.C. Smith
  In operando self-healing of perovskite electrocatalysts: A case study of SrCoO₃ for the oxygen evolution reaction
  Particle & Particle Systems Characterization 34, 1600280 (2017)
• A. Albar and U. Schwingenschlögl
  O deficient LaAlO₃/SrTiO₃ (110) and (001) superlattices under hydrostatic pressure: A comparative first principles study
  Journal of Materials Chemistry C 5, 3336-3342 (2017)
• İ.E. Uysal, H.A. Ulku, M. Sajjad, N. Singh, U. Schwingenschlögl, and H. Bağci
  Quantum-corrected transient analysis of plasmonic nanostructures
  Optics Express 25, 5891-5908 (2017)
• M. Sajjad, E. Montes, N. Singh, and U. Schwingenschlögl
  Superior gas sensing properties of monolayer PtSe₂
  Advanced Materials Interfaces 4, 1600911 (2017)
• E. Montes and U. Schwingenschlögl
  Transport properties of hydrogen passivated silicon nanotubes and silicon nanotube field effect transistors
  Journal of Materials Chemistry C 5, 1409-1413 (2017)
• F. Zhang, J.J. Zhu, D.L. Zhang, U. Schwingenschlögl, and H.N. Alshareef
  Two-dimensional SnO anodes with a tunable number of atomic layers for sodium ion batteries
  Nano Letters 17, 1302-1311 (2017)
• M.M. Fadlallah, A.A. Maarouf, U. Schwingenschlögl, and U. Eckern
  Unravelling the interplay of geometrical, magnetic, and electronic properties of metal-doped graphene nanomeshes
  Journal of Physics: Condensed Matter 29, 055301 (2017)
• Z.M. Shi and U. Schwingenschlögl
  Interaction of monovacancies in graphene
  The Journal of Physical Chemistry C 121, 2459-2465 (2017)
• S. Ghosh and U. Schwingenschlögl
  Hexagonal graphene quantum dots
  Physica Status Solidi RRL 11, 1600226 (2017)
• A.N. Gandi, H.N. Alshareef, and U. Schwingenschlögl
  Thermal response in van der Waals heterostructures
  Journal of Physics: Condensed Matter 29, 035504 (2017)
• J.J. Zhu, M. Vasilopoulou, D. Davazoglou, S. Kennou, A. Chroneos, and U. Schwingenschlögl
  Intrinsic defects and H doping in WO₃
  Scientific Reports 7, 40882 (2017)
• N. Singh and U. Schwingenschlögl
  A route to permanent valley polarization in monolayer MoS₂
  Advanced Materials 29, 1600970 (2017)
• J.J. Zhu, A. Chroneos, J. Eppinger, and U. Schwingenschlögl
  S-functionalized MXenes as electrode materials for Li-ion batteries
  Applied Materials Today 5, 19-24 (2016)
• L.C. Lew Yan Voon, J.J. Zhu, and U. Schwingenschlögl
  Silicene: Recent theoretical advances
  Applied Physics Reviews 3, 040802 (2016)
• A. Albar and U. Schwingenschlögl
  Polar catastrophe at the MgO(100)/SnO₂(110) interface
  Journal of Materials Chemistry C 4, 11129-11134 (2016)
• H.F. Liang, A.N. Gandi, D.H. Anjum, X.B. Wang, U. Schwingenschlögl, and H.N. Alshareef
  Plasma-assisted synthesis of NiCoP for efficient overall water splitting
  Nano Letters 16, 7718-7725 (2016)
• E. Montes, I. Rungger, S. Sanvito, and U. Schwingenschlögl
  Tunneling magnetoresistance in Si nanowires
  New Journal of Physics 18, 113024 (2016)
• F. Zhang, C. Xia, J.J. Zhu, B. Ahmed, H.F. Liang, D.B. Velusamy, U. Schwingenschlögl, and H.N. Alshareef
  SnSe₂ 2D anodes for advanced sodium ion batteries
  Advanced Energy Materials 6, 1601188 (2016)
• S. Sattar, N. Singh, and U. Schwingenschlögl
  Proximity-induced spin-valley polarization in silicene or germanene on F-doped WS₂
  Physical Review B 94, 205415 (2016)
• S.H. Yuan, Y.Y. Zhang, Q.Y. Zhang, B.S. Zou, and U. Schwingenschlögl
  Curvature effects in two-dimensional optical devices inspired by transformation optics
  Applied Physics Letters 109, 201105 (2016)
• S.O. Akande, A. Chroneos, M. Vasilopoulou, S. Kennou, and U. Schwingenschlögl
  Vacancy formation in MoO₃: Hybrid density functional theory and photoemission experiments
  Journal of Materials Chemistry C 4, 9526-9531 (2016)
• X. He, H. Li, Z.Y. Zhu, Z.Y. Dai, Y. Yang, P. Yang, Q. Zhang, P. Li, U. Schwingenschlögl, and X.X. Zhang
  Strain engineering in monolayer WS₂, MoS₂, and the WS₂/MoS₂ heterostructure
  Applied Physics Letters 109, 173105 (2016)
• S. Sharma and U. Schwingenschlögl
  Thermoelectric response in single quintuple layer Bi₂Te₃
  ACS Energy Letters 1, 875-879 (2016)
• A. Albar and U. Schwingenschlögl
  Magnetism in 3d transition metal doped SnO
  Journal of Materials Chemistry C 4, 8947-8952 (2016)
• J.J. Zhu and U. Schwingenschlögl
  Silicene for Na-ion battery applications
  2D Materials 3, 035012 (2016)
• M. Tahir, P. Vasilopoulos, and U. Schwingenschlögl
  Unconventional quantum Hall effect in Floquet topological insulators
  Journal of Physics: Condensed Matter 28, 385302 (2016)
• Y.W. Wang, Y.Y. Zhang, Q.Y. Zhang, B.S. Zou, and U. Schwingenschlögl
  Dynamics of single photon transport in a one-dimensional waveguide two-point coupled with a Jaynes-Cummings system
  Scientific Reports 6, 33867 (2016)
• N.M. Alsaleh, N. Singh, and U. Schwingenschlögl
  Role of interlayer coupling for the power factor of CuSbS₂ and CuSbSe₂
  Physical Review B 94, 125440 (2016)
• N. Singh and U. Schwingenschlögl
  Extended moment formation in monolayer WS₂ doped with 3d transition-metals
  ACS Applied Materials & Interfaces 8, 23886-23890 (2016)
• J. Jilili, F. Cossu, and U. Schwingenschlögl
  Role of O defects at the BiMnO₃/SrTiO₃ interface
  New Journal of Physics 18, 083027 (2016)
• L.-Y. Gan, Y.C. Cheng, U. Schwingenschlögl, Y.B. Yao, Y. Zhao, X.X. Zhang, and W. Huang
  Edge structures and properties of triangular antidots in single-layer MoS₂
  Applied Physics Letters 109, 091603 (2016)
• M. Tahir, Q.Y. Zhang, and U. Schwingenschlögl
  Floquet edge states in germanene nanoribbons
  Scientific Reports 6, 31821 (2016)
• J.H. Mokkath and U. Schwingenschlögl
  Tunable optical absorption in silicene molecules
  Journal of Materials Chemistry C 4, 7387-7390 (2016)
• H.A. Tahini, X. Tan, U. Schwingenschlögl, and S.C. Smith
  Formation and migration of oxygen vacancies in SrCoO₃ and their effect on oxygen evolution reactions
  ACS Catalysis 6, 5565-5570 (2016)
• S. Nazir and U. Schwingenschlögl
  Spin-polarized electron gas in Co₂MSi/SrTiO₃ (M = Ti, V, Cr, Mn, and Fe) heterostructures
  Physica Status Solidi RRL 10, 540-543 (2016)
• S. Kumar and U. Schwingenschlögl
  Lattice thermal conductivity in layered BiCuSeO
  Physical Chemistry Chemical Physics 18, 19158-19164 (2016)
• J.F. Ding, F. Cossu, O.I. Lebedev, Y.Q. Zhang, Z.D. Zhang, U. Schwingenschlögl, and T. Wu
  Manganite/cuprate superlattice as artificial reentrant spin glass
  Advanced Materials Interfaces 3, 1500676 (2016)
• Z.M. Shi, A. Kutana, G.T. Yu, W. Chen, B.I. Yakobson, U. Schwingenschlögl, and X.R. Huang
  Tailoring the electronic and magnetic properties of two-dimensional silicon carbide sheets and ribbons by fluorination
  The Journal of Physical Chemistry C 120, 15407-15414 (2016)
• E. Montes and U. Schwingenschlögl
  Nanotubes based on monolayer blue phosphorus
  Physical Review B 94, 035412 (2016)
• S. Kumar and U. Schwingenschlögl
  Thermoelectric performance of functionalized Sc₂C MXenes
  Physical Review B 94, 035405 (2016)
• J.J. Zhu, A. Chroneos, and U. Schwingenschlögl
  CO₂ capture by Li-functionalized silicene
  Physica Status Solidi RRL 10, 458-461 (2016)
• M.M. Fadlallah, U. Eckern, and U. Schwingenschlögl
  Defect engineering of the electronic transport through cuprous oxide interlayers
  Scientific Reports 6, 27049 (2016)
• M. Tahir and U. Schwingenschlögl
  Magnetoplasmons in gapped graphene in a periodically modulated magnetic field
  Annalen der Physik 528, 373-380 (2016)
• A.N. Gandi and U. Schwingenschlögl
  Electron dominated thermoelectric response in MNiSn (M: Ti, Zr, Hf) half-Heusler alloys
  Physical Chemistry Chemical Physics 18, 14017-14022 (2016)
• M. Alattas and U. Schwingenschlögl
  Quasi-freestanding graphene on Ni(111) by Cs intercalation
  Scientific Reports 6, 26753 (2016)
• J.T. Obodo, I. Rungger, S. Sanvito, and U. Schwingenschlögl
  Current-induced changes of migration energy barriers in graphene and carbon nanotubes
  Nanoscale 8, 10310-10315 (2016)
• O. Voznyy, J.H. Mokkath, A. Jain, E.H. Sargent, and U. Schwingenschlögl
  Computational study of magic-size CdSe clusters with complementary passivation by carboxylic and amine ligands
  The Journal of Physical Chemistry C 120, 10015-10019 (2016)
• A. Albar, Z.W. Wang, H.N. Alshareef, and U. Schwingenschlögl
  Formation of metallic states between insulating SnO and SnO₂
  Advanced Materials Interfaces 3, 1500334 (2016)
• S. Grytsyuk, A. Belabbes, P.M. Haney, H.-W. Lee, K.-J. Lee, M.D. Stiles, U. Schwingenschlögl, and A. Manchon
  k-asymmetric spin splitting at the interface between transition metal ferromagnets and heavy metals
  Physical Review B 93, 174421 (2016)
• S.O. Akande, L.-Y. Gan, and U. Schwingenschlögl
  Electronic structure and O vacancy formation/migration in La_0.825(Mg/Ca/Ba)_0.125CoO₃
  Europhysics Letters (EPL) 114, 26001 (2016)
• J.J. Zhu, A. Chroneos, and U. Schwingenschlögl
  Silicene/germanene on MgX₂ (X = Cl, Br, and I) for Li-ion battery applications
  Nanoscale 8, 7272-7277 (2016)
• J.H. Mokkath and U. Schwingenschlögl
  Optical properties of Al nanostructures from time dependent density functional theory
  The Journal of Chemical Physics 144, 134305 (2016)
• A.N. Gandi, H.N. Alshareef, and U. Schwingenschlögl
  Thermoelectric performance of the MXenes M₂CO₂ (M = Ti, Zr, or Hf)
  Chemistry of Materials 28, 1647-1652 (2016)
• S.O. Akande, S. Boulfrad, and U. Schwingenschlögl
  Intrinsic defect processes and O migration in PrBa(Co/Fe)₂O_5.5
  Journal of Materials Chemistry A 4, 3560-3564 (2016)
• A.N. Gandi and U. Schwingenschlögl
  Thermal conductivity of bulk and monolayer MoS₂
  Europhysics Letters (EPL) 113, 36002 (2016)
• T.P. Kaloni, G. Schreckenbach, M.S. Freund, and U. Schwingenschlögl
  Current developments in silicene and germanene
  Physica Status Solidi RRL 10, 133-142 (2016)
• A. Casu, A. Genovese, L. Manna, P. Longo, J. Buha, G.A. Botton, S. Lazar, M. Upadhyay Kahaly, U. Schwingenschlögl, M. Prato, H.B. Li, S. Ghosh, F. Palazon, F. de Donato, S. Lentijo-Mozo, E. Zuddas, and A. Falqui
  Cu₂Se and Cu nanocrystals as local sources of copper in thermally activated in situ cation exchange
  ACS Nano 10, 2406-2414 (2016)
• X.B. Zhao, Y.Y. Zhang, Q.Y. Zhang, B.S. Zou, and U. Schwingenschlögl
  Transmission comb of a distributed Bragg reflector with two surface dielectric gratings
  Scientific Reports 6, 21125 (2016)
• L.-Y. Gan, Q.Y. Zhang, C.-S. Guo, U. Schwingenschlögl, and Y. Zhao
  Two-dimensional MnO₂/graphene interface: Half-metallicity and quantum anomalous Hall state
  The Journal of Physical Chemistry C 120, 2119-2125 (2016)
• Q.Y. Zhang, S.Y.A. Yang, W.B. Mi, Y.C. Cheng, and U. Schwingenschlögl
  Large spin-valley polarization in monolayer MoTe₂ on top of EuO(111)
  Advanced Materials 28, 959-966 (2016)
• M.M. Fadlallah, U. Eckern, A.H. Romero, and U. Schwingenschlögl
  Electronic transport properties of (fluorinated) metal phthalocyanine
  New Journal of Physics 18, 013003 (2016)
• L.-Y. Gan, L.-H. Zhang, Q.Y. Zhang, C.-S. Guo, U. Schwingenschlögl, and Y. Zhao
  Strain tuning of the charge density wave in monolayer and bilayer 1T-TaS₂
  Physical Chemistry Chemical Physics 18, 3080-3085 (2016)
• A.M. Nie, L.-Y. Gan, Y.C. Cheng, X.Y. Tao, Y.F. Yuan, S. Sharifi-Asl, K. He, H. Asayesh-Ardakani, V. Vasiraju, J. Lu, F. Mashayek, R. Klie, S. Vaddiraju, U. Schwingenschlögl, and R. Shahbazian-Yassar
  Ultrafast and highly reversible sodium storage in zinc-antimony intermetallic nanomaterials
  Advanced Functional Materials 26, 543-552 (2016)
• Q.Y. Zhang and U. Schwingenschlögl
  Emergence of Dirac and quantum spin Hall states in fluorinated monolayer As and AsSb
  Physical Review B 93, 045312 (2016)
• H.A. Tahini, F. Cossu, N. Singh, S.C. Smith, and U. Schwingenschlögl
  Electronic phase transitions under hydrostatic pressure in LaMnO₃ (111) bilayers sandwiched between LaAlO₃
  Physical Review B 93, 035117 (2016)
• A. Byrne, N.J. English, U. Schwingenschlögl, and D.F. Coker
  Dispersion and solvation effects on the structure and dynamics of N719 adsorbed to anatase titania (101) surfaces in room-temperature ionic liquids: An ab initio molecular simulation study
  The Journal of Physical Chemistry C 120, 21-30 (2016)
• J.J. Zhu, A. Chroneos, and U. Schwingenschlögl
  Nb-based MXenes for Li-ion battery applications
  Physica Status Solidi RRL 9, 726-729 (2015)
• J.J. Zhu and U. Schwingenschlögl
  Silicene on MoS₂: Role of the van der Waals interaction
  2D Materials 2, 045004 (2015)
• S.D.A. Aravindh, U. Schwingenschlögl, and I.S. Roqan
  Defect induced d⁰ ferromagnetism in a ZnO grain boundary
  The Journal of Chemical Physics 143, 224703 (2015)
• Z.W. Wang, P.K. Nayak, A. Albar, N.N. Wei, U. Schwingenschlögl, and H.N. Alshareef
  Transparent SnO-SnO₂ p-n junction diodes for electronic and sensing applications
  Advanced Materials Interfaces 2, 1500374 (2015)
• A.M. Souza, I. Rungger, U. Schwingenschlögl, and S. Sanvito
  The image charge effect and vibron-assisted processes in Coulomb blockade transport: A first principles approach
  Nanoscale 7, 19231-19240 (2015)
• M. Tahir and U. Schwingenschlögl
  Photoinduced quantum magnetotransport properties of silicene and germanene
  The European Physical Journal B 88, 285 (2015)
• Y.C. Cheng, A.M. Nie, L.-Y. Gan, Q.Y. Zhang, and U. Schwingenschlögl
  A global view of the phase transitions of SnO₂ in rechargeable batteries based on results of high throughput calculations
  Journal of Materials Chemistry A 3, 19483-19489 (2015)
• C. Xia, P. Li, A.N. Gandi, U. Schwingenschlögl, and H.N. Alshareef
  Is NiCo₂S₄ really a semiconductor?
  Chemistry of Materials 27, 6482-6485 (2015)
• J.T. Obodo, T.O. Obodo, and U. Schwingenschlögl
  Negative differential conductance in two-dimensional C-functionalized boronitrene
  New Journal of Physics 17, 093012 (2015)
• J.H. Mokkath, N. Singh, and U. Schwingenschlögl
  Absorption spectra of CuGaSe₂ and CuInSe₂ semiconducting nanoclusters
  The Journal of Physical Chemistry C 119, 22732-22736 (2015)
• J. Jilili, F. Cossu, and U. Schwingenschlögl
  Trends in (LaMnO₃)_n/(SrTiO₃)_m superlattices with varying layer thicknesses
  Scientific Reports 5, 13762 (2015)
• B. Amin, N. Singh, and U. Schwingenschlögl
  Heterostructures of transition metal dichalcogenides
  Physical Review B 92, 075439 (2015)
• A. Chroneos, E.N. Sgourou, C.A. Londos, and U. Schwingenschlögl
  Oxygen defect processes in silicon and silicon germanium
  Applied Physics Reviews 2, 021306 (2015)
• N. Feng, W.B. Mi, X.C. Wang, Y.C. Cheng, and U. Schwingenschlögl
  Superior properties of energetically stable La_2/3Sr_1/3MnO₃/tetragonal BiFeO₃ multiferroic superlattices
  ACS Applied Materials & Interfaces 7, 10612-10616 (2015)
• A. Murat, I. Rungger, S. Sanvito, and U. Schwingenschlögl
  Mechanism of H₂O-induced conductance changes in AuCl₄-functionalized CNTs
  The Journal of Physical Chemistry C 119, 9568-9573 (2015)
• M.V. Peskov and U. Schwingenschlögl
  First-principles determination of the K-conductivity pathways in KAlO₂
  The Journal of Physical Chemistry C 119, 9092-9098 (2015)
• J.J. Zhu and U. Schwingenschlögl
  Stability and electronic properties of silicene on WSe₂
  Journal of Materials Chemistry C 3, 3946-3953 (2015)
• S.-R.G. Christopoulos, H. Wang, A. Chroneos, C.A. Londos, E.N. Sgourou, and U. Schwingenschlögl
  VV and VO₂ defects in silicon studied with hybrid density functional theory
  Journal of Materials Science: Materials in Electronics 26, 1568-1571 (2015)
• Z.Y. Zhu, H. Wang, and U. Schwingenschlögl
  Surface electronic states of 18 valence electron half-Heusler semiconductors
  Advanced Materials Interfaces 2, 1400340 (2015)
• J.-Y. Zhang and U. Schwingenschlögl
  Long-range interaction of anisotropic systems
  Europhysics Letters (EPL) 109, 43002 (2015)
• S. Kumar and U. Schwingenschlögl
  Thermoelectric response of bulk and monolayer MoSe₂ and WSe₂
  Chemistry of Materials 27, 1278-1284 (2015)
• I.S. Roqan, S. Venkatesh, Z.K. Zhang, S. Hussain, I. Bantounas, J.B. Franklin, T.H. Felemban, B. Zou, J.-S. Lee, U. Schwingenschlögl, P.K. Petrov, M.P. Ryan, and N.M. Alford
  Obtaining strong ferromagnetism in diluted Gd-doped ZnO thin films through controlled Gd-defect complexes
  Journal of Applied Physics 117, 073904 (2015)
• H.A. Tahini, A. Chroneos, S.C. Middleburgh, U. Schwingenschlögl, and R.W. Grimes
  Ultrafast palladium diffusion in germanium
  Journal of Materials Chemistry A 3, 3832-3838 (2015)
• Q.Y. Zhang, Y.C. Cheng, and U. Schwingenschlögl
  Emergence of topological and topological crystalline phases in TlBiS₂ and TlSbS₂
  Scientific Reports 5, 8379 (2015)
• N. Jutong, U. Eckern, T. Mairoser, and U. Schwingenschlögl
  Effect of Gd doping and O deficiency on the Curie temperature of EuO
  Scientific Reports 5, 8038 (2015)
• S. Ghosh, U. Schwingenschlögl, and A. Manchon
  Resonant longitudinal Zitterbewegung in zigzag graphene nanoribbons
  Physical Review B 91, 045409 (2015)
• A.M. Nie, L.-Y. Gan, Y.C. Cheng, Q.Q. Li, Y.F. Yuan, F. Mashayek, H.T. Wang, R. Klie, U. Schwingenschlögl, and R. Shahbazian-Yassar
  Twin boundary-assisted lithium ion transport
  Nano Letters 15, 610-615 (2015)
• J.T. Obodo, M. Upadhyay Kahaly, and U. Schwingenschlögl
  Magnetoresistance of Mn-decorated topological line defects in graphene
  Physical Review B 91, 014413 (2015)
• I. Bantounas, V. Singaravelu, I.S. Roqan, and U. Schwingenschlögl
  Structural and magnetic properties of Gd-doped ZnO
  Journal of Materials Chemistry C 2, 10331-10336 (2014)
• S.D.A. Aravindh, U. Schwingenschlögl, and I.S. Roqan
  Ferromagnetism in Gd doped ZnO nanowires: A first principles study
  Journal of Applied Physics 116, 233906 (2014)
• A.M. Hussain, N. Singh, H.M. Fahad, K. Rader, U. Schwingenschlögl, and M.M. Hussain
  Exploring SiSn as a performance enhancing semiconductor: A theoretical and experimental approach
  Journal of Applied Physics 116, 224506 (2014)
• L.-Y. Gan, S.O. Akande, and U. Schwingenschlögl
  Anisotropic O vacancy formation and diffusion in LaMnO₃
  Journal of Materials Chemistry A 2, 19733-19737 (2014)
• X.J. Zhang, W.B. Mi, X.C. Wang, Y.C. Cheng, and U. Schwingenschlögl
  The interface between Gd and monolayer MoS₂: A first-principles study
  Scientific Reports 4, 7368 (2014)
• T.P. Kaloni, L. Kou, T. Frauenheim, and U. Schwingenschlögl
  Quantum spin Hall states in graphene interacting with WS₂ or WSe₂
  Applied Physics Letters 105, 233112 (2014)
• A.M. Souza, I. Rungger, R.B. Pontes, A.R. Rocha, A.J.R. da Silva, U. Schwingenschlögl, and S. Sanvito
  Stretching of BDT-gold molecular junctions: thiol or thiolate termination?
  Nanoscale 6, 14495-14507 (2014)
• F. Cossu, J. Jilili, and U. Schwingenschlögl
  2D electron gas with 100% spin-polarization in the (LaMnO₃)₂/(SrTiO₃)₂ superlattice under uniaxial strain
  Advanced Materials Interfaces 1, 1400057 (2014)
• M. Tahir and U. Schwingenschlögl
  Tunable thermoelectricity in monolayers of MoS₂ and other group-VI dichalcogenides
  New Journal of Physics 16, 115003 (2014)
• A.N. Gandi and U. Schwingenschlögl
  WS₂ as an excellent high-temperature thermoelectric material
  Chemistry of Materials 26, 6628-6637 (2014)
• Y.C. Cheng, A.M. Nie, Q.Y. Zhang, L.-Y. Gan, R. Shahbazian-Yassar, and U. Schwingenschlögl
  Origin of the phase transition in lithiated molybdenum disulfide
  ACS Nano 8, 11447-11453 (2014)
• Z.K. Zhang, U. Schwingenschlögl, and I.S. Roqan
  Possible mechanism for d⁰ ferromagnetism mediated by intrinsic defects
  RSC Advances 4, 50759-50764 (2014)
• Z.K. Zhang, U. Schwingenschlögl, and I.S. Roqan
  Vacancy complexes induce long-range ferromagnetism in GaN
  Journal of Applied Physics 116, 183905 (2014)
• J.J. Zhu and U. Schwingenschlögl
  Band gap opening in silicene on MgBr₂(0001) induced by Li and Na
  ACS Applied Materials & Interfaces 6, 19242-19246 (2014)
• N. Singh, Y. Saeed, and U. Schwingenschlögl
  Giant Rashba spin splitting in Bi₂Se₃:Tl
  Physica Status Solidi RRL 8, 849-852 (2014)
• M. Upadhyay Kahaly and U. Schwingenschlögl
  Enhanced solar light absorption of graphene by interaction with anisole
  Carbon 77, 76-79 (2014)
• L.-Y. Gan, Q.Y. Zhang, Y.-J. Zhao, Y.C. Cheng, and U. Schwingenschlögl
  Order-disorder phase transitions in the two-dimensional semiconducting transition metal dichalcogenide alloys Mo_1-xW_xX₂ (X = S, Se, and Te)
  Scientific Reports 4, 6691 (2014)
• J.H. Mokkath and U. Schwingenschlögl
  Tuning the optical response in carbon doped boron nitride nanodots
  Journal of Materials Chemistry C 2, 8322-8327 (2014)
• K. Gkionis, J.T. Obodo, C. Cucinotta, S. Sanvito, and U. Schwingenschlögl
  Molecular dynamics investigation of carbon nanotube junctions in non-aqueous solutions
  Journal of Materials Chemistry A 2, 16498-16506 (2014)
• N. Singh and U. Schwingenschlögl
  LaBiTe₃: An unusual thermoelectric material
  Physica Status Solidi RRL 8, 805-808 (2014)
• M. Tahir, A. Manchon, and U. Schwingenschlögl
  Photoinduced quantum spin and valley Hall effects, and orbital magnetization in monolayer MoS₂
  Physical Review B 90, 125438 (2014)
• A.M. Nie, Y.C. Cheng, Y.H. Zhu, H. Asayesh-Ardakani, R.Z. Tao, F. Mashayek, Y. Han, U. Schwingenschlögl, R.F. Klie, S. Vaddiraju, and R. Shahbazian-Yassar
  Lithiation-induced shuffling of atomic stacks
  Nano Letters 14, 5301-5307 (2014)
• M. Tahir, A. Manchon, and U. Schwingenschlögl
  Enhanced thermoelectric power in ultrathin topological insulators with magnetic doping
  Journal of Applied Physics 116, 093708 (2014)
• T.P. Kaloni and U. Schwingenschlögl
  Effects of heavy metal adsorption on silicene
  Physica Status Solidi RRL 8, 685-687 (2014)
• R.-J. Zhang, U. Eckern, and U. Schwingenschlögl
  Fate of half-metallicity near interfaces: The case of NiMnSb/MgO and NiMnSi/MgO
  ACS Applied Materials & Interfaces 6, 14516-14521 (2014)
• B. Amin, T.P. Kaloni, and U. Schwingenschlögl
  Strain engineering of WS₂, WSe₂, and WTe₂
  RSC Advances 4, 34561-34565 (2014)
• Q.Y. Zhang, L.-Y. Gan, Y.C. Cheng, and U. Schwingenschlögl
  Spin polarization driven by a charge-density wave in monolayer 1T-TaS₂
  Physical Review B 90, 081103(R) (2014)
• J.J. Zhu and U. Schwingenschlögl
  Structural and electronic properties of silicene on MgX₂ (X = Cl, Br, and I)
  ACS Applied Materials & Interfaces 6, 11675-11681 (2014)
• Y. Saeed, N. Singh, and U. Schwingenschlögl
  Enhanced thermoelectric figure of merit in strained Tl-doped Bi₂Se₃
  Applied Physics Letters 105, 031915 (2014)
• H. Wang, T.A. Mellan, R. Grau-Crespo, and U. Schwingenschlögl
  Spin polarization, orbital occupation and band gap opening in vanadium dioxide: The effect of screened Hartree-Fock exchange
  Chemical Physics Letters 608, 126-129 (2014)
• M. Upadhyay Kahaly and U. Schwingenschlögl
  Thermoelectric performance enhancement of SrTiO₃ by Pr doping
  Journal of Materials Chemistry A 2, 10379-10383 (2014)
• A. Chroneos, H.A. Tahini, U. Schwingenschlögl, and R.W. Grimes
  Antisites in III-V semiconductors: Density functional theory calculations
  Journal of Applied Physics 116, 023505 (2014)
• J. Jilili, A. Abdurahman, O. Gülseren, and U. Schwingenschlögl
  Non-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer
  Applied Physics Letters 105, 013103 (2014)
• S. Sattar, R. Hoffmann, and U. Schwingenschlögl
  Solid argon as a possible substrate for quasi-freestanding silicene
  New Journal of Physics 16, 065001 (2014)
• M.B. Kanoun, S. Goumri-Said, and U. Schwingenschlögl
  Ferromagnetism in Cr-doped passivated AlN nanowires
  Journal of Materials Chemistry A 2, 9287-9290 (2014)
• M.V. Peskov and U. Schwingenschlögl
  Photophysical properties of open-framework germanates templated by nickel complexes
  Physical Chemistry Chemical Physics 16, 10891-10896 (2014)
• H. Wang, A. Chroneos, C.A. Londos, E.N. Sgourou, and U. Schwingenschlögl
  G-centers in irradiated silicon revisited: A screened hybrid density functional theory approach
  Journal of Applied Physics 115, 183509 (2014)
• H. Wang, A. Chroneos, C.A. Londos, E.N. Sgourou, and U. Schwingenschlögl
  Doping strategies to control A-centres in silicon: Insights from hybrid density functional theory
  Physical Chemistry Chemical Physics 16, 8487-8492 (2014)
• H. Wang, A. Chroneos, C.A. Londos, E.N. Sgourou, and U. Schwingenschlögl
  Carbon related defects in irradiated silicon revisited
  Scientific Reports 4, 4909 (2014)
• S.M. Alay-e-Abbas, S. Nazir, K.M. Wong, A. Shaukat, and U. Schwingenschlögl
  Chemical stability and defect formation in CaHfO₃
  Europhysics Letters (EPL) 106, 27003 (2014)
• J.-Y. Zhang, Y.-J. Yang, Y. Qian, Z.-C. Yan, and U. Schwingenschlögl
  Scattering of near-zero-energy electrons and positrons by H₂
  Physical Review A 89, 042703 (2014)
• N. Singh and U. Schwingenschlögl
  Topological phases of silicene and germanene in an external magnetic field: Quantitative results
  Physica Status Solidi RRL 8, 353-356 (2014)
• A.M. Hussain, H.M. Fahad, N. Singh, G.A. Torres-Sevilla, U. Schwingenschlögl, and M.M. Hussain
  Tin - an unlikely ally for silicon field effect transistors?
  Physica Status Solidi RRL 8, 332-335 (2014)
• D.B. Granato, A. Albar, and U. Schwingenschlögl
  Ab initio study of native defects in SnO under strain
  Europhysics Letters (EPL) 106, 16001 (2014)
• J.H. Mokkath and U. Schwingenschlögl
  Magnetic phase transition in 2 nm Ni_xCu_1-x (0 ≤ x ≤ 1) clusters
  The Journal of Physical Chemistry C 118, 8169-8173 (2014)
• L.-Y. Gan, Q.Y. Zhang, Y.C. Cheng, and U. Schwingenschlögl
  Photovoltaic heterojunctions of fullerenes with MoS₂ and WS₂ monolayers
  The Journal of Physical Chemistry Letters 5, 1445-1449 (2014)
• Y.C. Cheng, Q.Y. Zhang, and U. Schwingenschlögl
  Valley polarization in magnetically doped single-layer transition-metal dichalcogenides
  Physical Review B 89, 155429 (2014)
• A.M. Dehkordi, S. Bhattacharya, T. Darroudi, J.W. Graff, U. Schwingenschlögl, H.N. Alshareef, and T.M. Tritt
  Large thermoelectric power factor in Pr-doped SrTiO_3-δ ceramics via grain-boundary-induced mobility enhancement
  Chemistry of Materials 26, 2478-2485 (2014)
• N. Feng, W.B. Mi, Y.C. Cheng, Z.B. Guo, U. Schwingenschlögl, and H.L. Bai
  Magnetism by interfacial hybridization and p-type doping of MoS₂ in Fe₄N/MoS₂ superlattices: A first-principles study
  ACS Applied Materials & Interfaces 6, 4587-4594 (2014)
• Y. Saeed, N. Singh, and U. Schwingenschlögl
  Superior thermoelectric response in the 3R phases of hydrated Na_xRhO₂
  Scientific Reports 4, 4390 (2014)
• L.-Y. Gan and U. Schwingenschlögl
  Two-dimensional square ternary Cu₂MX₄ (M = Mo, W; X = S, Se) monolayers and nanoribbons predicted from density functional theory
  Physical Review B 89, 125423 (2014)
• J.H. Mokkath and U. Schwingenschlögl
  Structural and optical properties of Si-doped Ag clusters
  The Journal of Physical Chemistry C 118, 4885-4889 (2014)
• M. Tahir, A. MacKinnon, and U. Schwingenschlögl
  Novel spectral features of nanoelectromechanical systems
  Scientific Reports 4, 4035 (2014)
• T.P. Kaloni, R.P. Joshi, N.P. Adhikari, and U. Schwingenschlögl
  Band gap tuning in BN-doped graphene systems with high carrier mobility
  Applied Physics Letters 104, 073116 (2014)
• A. Murat, I. Rungger, C.J. Jin, S. Sanvito, and U. Schwingenschlögl
  Origin of the p-type character of AuCl₃ functionalized carbon nanotubes
  The Journal of Physical Chemistry C 118, 3319-3323 (2014)
• Z.Y. Zhu, Y.C. Cheng, and U. Schwingenschlögl
  Pressure controlled transition into a self-induced topological superconducting surface state
  Scientific Reports 4, 4025 (2014)
• N. Feng, W.B. Mi, Y.C. Cheng, Z.B. Guo, U. Schwingenschlögl, and H.L. Bai
  First principles prediction of the magnetic properties of Fe-X₆ (X = S, C, N, O, F) doped monolayer MoS₂
  Scientific Reports 4, 3987 (2014)
• J.H. Mokkath and U. Schwingenschlögl
  Gd doped Au nanoclusters: Molecular magnets with novel properties
  Chemical Physics Letters 592, 217-221 (2014)
• Y. Saeed, N. Singh, and U. Schwingenschlögl
  Thickness and strain effects on the thermoelectric transport in nanostructured Bi₂Se₃
  Applied Physics Letters 104, 033105 (2014)
• T.P. Kaloni, N. Singh, and U. Schwingenschlögl
  Prediction of a quantum anomalous Hall state in Co-decorated silicene
  Physical Review B 89, 035409 (2014)
• Q.Y. Zhang, Y.C. Cheng, L.-Y. Gan, and U. Schwingenschlögl
  Giant valley drifts in uniaxially strained monolayer MoS₂
  Physical Review B 88, 245447 (2013)
• T.P. Kaloni, S. Gangopadhyay, N. Singh, B. Jones, and U. Schwingenschlögl
  Electronic properties of Mn-decorated silicene on hexagonal boron nitride
  Physical Review B 88, 235418 (2013)
• E. Montes, K. Gkionis, I. Rungger, S. Sanvito, and U. Schwingenschlögl
  Structural and tunneling properties of Si nanowires
  Physical Review B 88, 235411 (2013)
• L.-Y. Gan, Q.Y. Zhang, Y.C. Cheng, and U. Schwingenschlögl
  Two-dimensional ferromagnet/semiconductor transition metal dichalcogenide contacts: p-type Schottky barrier and spin-injection control
  Physical Review B 88, 235310 (2013)
• M. Tahir, K. Sabeeh, A. Shaukat, and U. Schwingenschlögl
  Theory of substrate, Zeeman, and electron-phonon interaction effects on the quantum capacitance in graphene
  Journal of Applied Physics 114, 223711 (2013)
• S. Nazir, B. Amin, and U. Schwingenschlögl
  Suppression of the two-dimensional electron gas in LaGaO₃/SrTiO₃ by cation intermixing
  Scientific Reports 3, 3409 (2013)
• T.P. Kaloni, A.V. Balatsky, and U. Schwingenschlögl
  Substrate-enhanced superconductivity in Li-decorated graphene
  Europhysics Letters (EPL) 104, 47013 (2013)
• N. Singh and U. Schwingenschlögl
  ZnIr₂O₄: An efficient photocatalyst with Rashba splitting
  Europhysics Letters (EPL) 104, 37002 (2013)
• T.P. Kaloni, M. Upadhyay Kahaly, R. Faccio, and U. Schwingenschlögl
  Modelling magnetism of C at O and B monovacancies in graphene
  Carbon 64, 281-287 (2013)
• L.-Y. Gan, D. Huang, and U. Schwingenschlögl
  Oxygen adsorption and dissociation during the oxidation of monolayer Ti₂C
  Journal of Materials Chemistry A 1, 13672-13678 (2013)
• J.H. Mokkath and U. Schwingenschlögl
  Photoabsorption spectra of (Mo/W)@Au₁₂Si₆₀ clusters from time-dependent DFT calculations
  The Journal of Physical Chemistry C 117, 23938-23941 (2013)
• T.P. Kaloni and U. Schwingenschlögl
  Weak interaction between germanene and GaAs(0001) by H intercalation: A route to exfoliation
  Journal of Applied Physics 114, 184307 (2013)
• T.P. Kaloni, M. Tahir, and U. Schwingenschlögl
  Quasi free-standing silicene in a superlattice with hexagonal boron nitride
  Scientific Reports 3, 3192 (2013)
• J.-Y. Zhang, Y. Qian, Z.-C. Yan, and U. Schwingenschlögl
  Long-range interactions of excited He atoms with ground-state noble-gas atoms
  Physical Review A 88, 044701 (2013)
• S. Grytsyuk and U. Schwingenschlögl
  First-principles modeling of magnetic misfit interfaces
  Physical Review B 88, 165414 (2013)
• A.M. Souza, I. Rungger, C.D. Pemmaraju, U. Schwingenschlögl, and S. Sanvito
  Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces
  Physical Review B 88, 165112 (2013)
• Q.Y. Zhang, Y.C. Cheng, and U. Schwingenschlögl
  Series of topological phase transitions in TiTe₂ under strain
  Physical Review B 88, 155317 (2013)
• Y. Saeed, K. Zhao, N. Singh, R. Li, J.E. Anthony, A. Amassian, and U. Schwingenschlögl
  Influence of substitution on the optical properties of functionalized pentacene monomers and crystals: Experiment and theory
  Chemical Physics Letters 585, 95-100 (2013)
• Y.C. Cheng, K.X. Yao, Y. Yang, L. Li, Y.B. Yao, Q.X. Wang, X.X. Zhang, Y. Han, and U. Schwingenschlögl
  Van der Waals epitaxial growth of MoS₂ on SiO₂/Si by chemical vapor deposition
  RSC Advances 3, 17287-17293 (2013)
• H. Wang, A. Chroneos, D. Hall, E.N. Sgourou, and U. Schwingenschlögl
  Phosphorous-vacancy-oxygen defects in silicon
  Journal of Materials Chemistry A 1, 11384-11388 (2013)
• H.A. Tahini, A. Chroneos, H. Bracht, S.T. Murphy, R.W. Grimes, and U. Schwingenschlögl
  Antisites and anisotropic diffusion in GaAs and GaSb
  Applied Physics Letters 103, 142107 (2013)
• J.H. Mokkath and U. Schwingenschlögl
  Catalytically favorable surface patterns in Pt-Au nanoclusters
  RSC Advances 3, 15350-15353 (2013)
• T.P. Kaloni and U. Schwingenschlögl
  Stability of germanene under tensile strain
  Chemical Physics Letters 583, 137-140 (2013)
• J.H. Mokkath and U. Schwingenschlögl
  Tuning the chemical activity through PtAu nanoalloying: A first principles study
  Journal of Materials Chemistry A 1, 9885-9888 (2013)
• T. Wunderlich, B. Akgenç, U. Eckern, C. Schuster, and U. Schwingenschlögl
  Modified Li chains as atomic switches
  Scientific Reports 3, 2605 (2013)
• C. Schuster, U. Lüders, R. Frésard, and U. Schwingenschlögl
  Lattice relaxation and ferromagnetic character of (LaVO₃)_m/SrVO₃ superlattices
  Europhysics Letters (EPL) 103, 37003 (2013)
• J.T. Obodo, K. Gkionis, I. Rungger, S. Sanvito, and U. Schwingenschlögl
  Hydrogen bonding as the origin of the switching behavior in dithiolated phenylene-vinylene oligomers
  Physical Review B 88, 085438 (2013)
• H.A. Tahini, A. Chroneos, S.T. Murphy, U. Schwingenschlögl, and R.W. Grimes
  Vacancies and defect levels in III-V semiconductors
  Journal of Applied Physics 114, 063517 (2013)
• S. Grytsyuk and U. Schwingenschlögl
  Mechanism of magnetization enhancement at CoO/permalloy interfaces
  Applied Physics Letters 103, 071603 (2013)
• M. Upadhyay Kahaly, K. Özdoğan, and U. Schwingenschlögl
  Half-metallic perovskite superlattices with colossal thermoelectric figure of merit
  Journal of Materials Chemistry A 1, 8406-8410 (2013)
• A. Useinov, Y. Saeed, N. Singh, N. Useinov, and U. Schwingenschlögl
  Impact of lattice strain on the tunnel magnetoresistance in Fe/insulator/Fe and Fe/insulator/La_0.67Sr_0.33MnO₃ magnetic tunnel junctions
  Physical Review B 88, 060405(R) (2013)
• H. Wang, A. Chroneos, C.A. Londos, E.N. Sgourou, and U. Schwingenschlögl
  A-centers in silicon studied with hybrid density functional theory
  Applied Physics Letters 103, 052101 (2013)
• A.M. Nie, L.-Y. Gan, Y.C. Cheng, H. Asayesh-Ardakani, Q.Q. Li, C.Z. Dong, R.Z. Tao, F. Mashayek, H.T. Wang, U. Schwingenschlögl, R.F. Klie, and R. Shahbazian-Yassar
  Atomic-scale observation of lithiation reaction front in nanoscale SnO₂ materials
  ACS Nano 7, 6203-6211 (2013)
• M. Upadhyay Kahaly, T.P. Kaloni, and U. Schwingenschlögl
  Pseudo Dirac dispersion in Mn-intercalated graphene on SiC
  Chemical Physics Letters 578, 81-84 (2013)
• F. Cossu, U. Schwingenschlögl, and V. Eyert
  Metal-insulator transition at the LaAlO₃/SrTiO₃ interface revisited: A hybrid functional study
  Physical Review B 88, 045119 (2013)
• B. Amin, N. Singh, T.M. Tritt, H.N. Alshareef, and U. Schwingenschlögl
  Major enhancement of the thermoelectric performance in Pr/Nb-doped SrTiO₃ under strain
  Applied Physics Letters 103, 031907 (2013)
• J. Jilili, U. Eckern, and U. Schwingenschlögl
  Half-metallicity in a BiFeO₃/La_2/3Sr_1/3MnO₃ superlattice: A first-principles study
  Europhysics Letters (EPL) 102, 67009 (2013)
• Y.C. Cheng, Z.Y. Zhu, M. Tahir, and U. Schwingenschlögl
  Spin-orbit-induced spin splittings in polar transition metal dichalcogenide monolayers
  Europhysics Letters (EPL) 102, 57001 (2013)
• J.A. Caraveo-Frescas, P.K. Nayak, H.A. Al-Jawhari, D.B. Granato, U. Schwingenschlögl, and H.N. Alshareef
  Record mobility in transparent p-type tin monoxide films and devices by phase engineering
  ACS Nano 7, 5160-5167 (2013)
• L.-Y. Gan, Y.-J. Zhao, D. Huang, and U. Schwingenschlögl
  First-principles analysis of MoS₂/Ti₂C and MoS₂/Ti₂CY₂ (Y = F and OH) all-2D semiconductor/metal contacts
  Physical Review B 87, 245307 (2013)
• H. Wang, A. Chroneos, and U. Schwingenschlögl
  Impact of doping on the ionic conductivity of ceria: A comprehensive model
  The Journal of Chemical Physics 138, 224705 (2013)
• F. Cossu, U. Schwingenschlögl, G. Colizzi, A. Filippetti, and V. Fiorentini
  Surface antiferromagnetism and incipient metal-insulator transition in strained manganite films
  Physical Review B 87, 214420 (2013)
• M. Tahir and U. Schwingenschlögl
  Quantum magnetotransport for the surface states of three-dimensional topological insulators in the presence of a Zeeman field
  Europhysics Letters (EPL) 102, 37001 (2013)
• H. Wang, A. Chroneos, C. Jiang, and U. Schwingenschlögl
  Modelling zirconium hydrides using the special quasirandom structure approach
  Physical Chemistry Chemical Physics 15, 7599-7603 (2013)
• D.B. Granato, J.A. Caraveo-Frescas, H.N. Alshareef, and U. Schwingenschlögl
  Enhancement of p-type mobility in tin monoxide by native defects
  Applied Physics Letters 102, 212105 (2013)
• J.H. Mokkath and U. Schwingenschlögl
  Exotic high activity surface patterns in PtAu nanoclusters
  The Journal of Physical Chemistry C 117, 9275-9280 (2013)
• Y. Saeed, N. Singh, D.S. Parker, and U. Schwingenschlögl
  Thermoelectric performance of electron and hole doped PtSb₂
  Journal of Applied Physics 113, 163706 (2013)
• B. Amin, S. Nazir, and U. Schwingenschlögl
  Molecular distortion and charge transfer effects in ZnPc/Cu(111)
  Scientific Reports 3, 1705 (2013)
• M. Tahir, A. Manchon, K. Sabeeh, and U. Schwingenschlögl
  Quantum spin/valley Hall effect and topological insulator phase transitions in silicene
  Applied Physics Letters 102, 162412 (2013)
• S. Nazir and U. Schwingenschlögl
  Virtual half-metallicity at the CoS₂/FeS₂ interface induced by strain
  RSC Advances 3, 4518-4522 (2013)
• S. Nazir and U. Schwingenschlögl
  Strain effects on the spin polarized electron gas in ABO₃/SrTiO₃ (A = Pr, Nd and B = Al, Ga) heterostructures
  Applied Physics Letters 102, 141604 (2013)
• J.-Y. Zhang, J. Mitroy, Z.-C. Yan, J.F. Babb, H.R. Sadeghpour, and U. Schwingenschlögl
  Long-range interactions of excited He atoms with the alkaline earth atoms Mg, Ca, and Sr
  The Journal of Chemical Physics 138, 134317 (2013)
• J.Q. Li, Y.C. Cheng, Z.B. Guo, Z.H. Wang, Z.Y. Zhu, Q. Zhang, M.B. Chan-Park, U. Schwingenschlögl, and X.X. Zhang
  Influence of contact height on the performance of vertically aligned carbon nanotube field-effect transistors
  Nanoscale 5, 2476-2481 (2013)
• X.H. Wang, Z.Y. Zhu, A. Manchon, and U. Schwingenschlögl
  Peculiarities of spin polarization inversion at a thiophene/cobalt interface
  Applied Physics Letters 102, 111604 (2013)
• M.V. Peskov, X.-H. Miao, D. Heryadi, J. Eppinger, and U. Schwingenschlögl
  Electronic and magnetic properties of infinite 1D chains of paddlewheel carboxylates M₂(COOR)₄ (M = Mo, W, Ru, Rh, Ir, Cu)
  The Journal of Physical Chemistry C 117, 5462-5469 (2013)
• T.P. Kaloni, Y.C. Cheng, and U. Schwingenschlögl
  Hole doped Dirac states in silicene by biaxial tensile strain
  Journal of Applied Physics 113, 104305 (2013)
• H.T. Wang, Q. Feng, Y.C. Cheng, Y.B. Yao, Q.X. Wang, K. Li, U. Schwingenschlögl, X.X. Zhang, and W. Yang
  Atomic bonding between metal and graphene
  The Journal of Physical Chemistry C 117, 4632-4638 (2013)
• Y.C. Cheng, Z.Y. Zhu, W.B. Mi, Z.B. Guo, and U. Schwingenschlögl
  Prediction of two-dimensional diluted magnetic semiconductors: Doped monolayer MoS₂ systems
  Physical Review B 87, 100401(R) (2013)
• Z.Y. Zhu, Y.C. Cheng, and U. Schwingenschlögl
  Orbital-dependent Rashba coupling in bulk BiTeCl and BiTeI
  New Journal of Physics 15, 023010 (2013)
• H. Wang, A. Chroneos, and U. Schwingenschlögl
  Mechanism of dopant-vacancy association in α-quartz GeO₂
  Journal of Applied Physics 113, 083716 (2013)
• H.A. Tahini, A. Chroneos, R.W. Grimes, and U. Schwingenschlögl
  Co-doping with antimony to control phosphorous diffusion in germanium
  Journal of Applied Physics 113, 073704 (2013)
• Z.Y. Zhu, Y.C. Cheng, and U. Schwingenschlögl
  Topological phase diagrams of bulk and monolayer TiS_2-xTe_x
  Physical Review Letters 110, 077202 (2013)
• M. Tahir, K. Sabeeh, and U. Schwingenschlögl
  Quantum capacitance of an ultrathin topological insulator film in a magnetic field
  Scientific Reports 3, 1261 (2013)
• Y.C. Cheng, Z.Y. Zhu, and U. Schwingenschlögl
  Cl-intercalated graphene on SiC: Influence of van der Waals forces
  Europhysics Letters (EPL) 101, 27008 (2013)
• M. Tahir, K. Sabeeh, and U. Schwingenschlögl
  Quantum magnetotransport properties of ultrathin topological insulator films
  Journal of Applied Physics 113, 043720 (2013)
• F. Cossu, N. Singh, and U. Schwingenschlögl
  High mobility half-metallicity in the (LaMnO₃)₂/(SrTiO₃)₈ superlattice
  Applied Physics Letters 102, 042401 (2013)
• M. Tahir and U. Schwingenschlögl
  Valley polarized quantum Hall effect and topological insulator phase transition in silicene
  Scientific Reports 3, 1075 (2013)
• N. Singh, T.P. Kaloni, and U. Schwingenschlögl
  A first-principles investigation of the optical spectra of oxidized graphene
  Applied Physics Letters 102, 023101 (2013)
• S. Goumri-Said, M.B. Kanoun, A. Manchon, and U. Schwingenschlögl
  Spin-polarization reversal at the interface between benzene and Fe(100)
  Journal of Applied Physics 113, 013905 (2013)
• H.A. Tahini, A. Chroneos, R.W. Grimes, U. Schwingenschlögl, and H. Bracht
  Point defect engineering strategies to retard phosphorous diffusion in germanium
  Physical Chemistry Chemical Physics 15, 367-371 (2013)
• J.-Y. Zhang, L.-Y. Tang, T.-Y. Shi, Z.-C. Yan, and U. Schwingenschlögl
  Long-range interactions between excited helium and alkali-metal atoms
  Physical Review A 86, 064701 (2012)
• Y.C. Cheng, Z.Y. Zhu, and U. Schwingenschlögl
  Mechanical failure of zigzag graphene nanoribbons under tensile strain induced by edge reconstruction
  Journal of Materials Chemistry 22, 24676-24680 (2012)
• H.T. Wang, K. Li, Y.B. Yao, Q.X. Wang, Y.C. Cheng, U. Schwingenschlögl, X.X. Zhang, and W. Yang
  Unraveling the atomic structure of ultrafine iron clusters
  Scientific Reports 2, 995 (2012)
• F. Cossu, C. Schuster, and U. Schwingenschlögl
  Two-site Hubbard molecule with a spinless electron-positron pair
  Journal of Applied Physics 112, 123706 (2012)
• M. Tahir and U. Schwingenschlögl
  Quantum capacitance in topological insulators under strain in a tilted magnetic field
  Applied Physics Letters 101, 231609 (2012)
• N. Singh, G. Jabbour, and U. Schwingenschlögl
  Optical and photocatalytic properties of two-dimensional MoS₂
  The European Physical Journal B 85, 392 (2012)
• T.P. Kaloni, Y.C. Cheng, and U. Schwingenschlögl
  Fluorinated monovacancies in graphene: Even-odd effect
  Europhysics Letters (EPL) 100, 37003 (2012)
• T.P. Kaloni, M. Upadhyay Kahaly, Y.C. Cheng, and U. Schwingenschlögl
  Mechanism of Si intercalation in defective graphene on SiC
  Journal of Materials Chemistry 22, 23340-23343 (2012)
• N. Singh, R. Pöttgen, and U. Schwingenschlögl
  Role of the dimensionality of the [GaX]₂ network in the Zintl phases EuGa₂X₂
  Journal of Applied Physics 112, 103714 (2012)
• N. Jutong, I. Rungger, C. Schuster, U. Eckern, S. Sanvito, and U. Schwingenschlögl
  Electronic transport through EuO spin-filter tunnel junctions
  Physical Review B 86, 205310 (2012)
• H. Wang, A. Chroneos, A. Dimoulas, and U. Schwingenschlögl
  Interaction of oxygen vacancies in yttrium germanates
  Physical Chemistry Chemical Physics 14, 14630-14634 (2012)
• S. Grytsyuk, M.V. Peskov, and U. Schwingenschlögl
  First-principles modeling of interfaces between solids with large lattice mismatch: The prototypical CoO(111)/Ni(111) interface
  Physical Review B 86, 174115 (2012)
• T. Boll, Z.Y. Zhu, T. Al-Kassab, and U. Schwingenschlögl
  Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu₃Au
  Microscopy and Microanalysis 18, 964-970 (2012)
• S. Nazir and U. Schwingenschlögl
  A route to ultrathin quantum gases at polar perovskite heterointerfaces
  Physica Status Solidi RRL 6, 373-375 (2012)
• K. Gkionis, I. Rungger, S. Sanvito, and U. Schwingenschlögl
  Protocol for classical molecular dynamics simulations of nano-junctions in solution
  Journal of Applied Physics 112, 083714 (2012)
• T.P. Kaloni, M. Upadhyay Kahaly, Y.C. Cheng, and U. Schwingenschlögl
  Ge-intercalated graphene: The origin of the p-type to n-type transition
  Europhysics Letters (EPL) 99, 57002 (2012)
• M. Tahir and U. Schwingenschlögl
  Magnetocapacitance of an electrically tunable silicene device
  Applied Physics Letters 101, 132412 (2012)
• Y.C. Cheng, Z.Y. Zhu, and U. Schwingenschlögl
  Role of interlayer coupling in ultra thin MoS₂
  RSC Advances 2, 7798-7802 (2012)
• Y. Saeed, N. Singh, and U. Schwingenschlögl
  Half-metallicity and giant magneto-optical Kerr effect in N-doped NaTaO₃
  Chemical Physics Letters 546, 96-98 (2012)
• J.A. Caraveo-Frescas, H. Wang, U. Schwingenschlögl, and H.N. Alshareef
  Experimental and theoretical investigation of the effect of SiO₂ content in gate dielectrics on work function shift induced by nanoscale capping layers
  Applied Physics Letters 101, 112902 (2012)
• H. Wang, A. Chroneos, C. Jiang, and U. Schwingenschlögl
  Special quasirandom structures for gadolinia-doped ceria and related materials
  Physical Chemistry Chemical Physics 14, 11737-11742 (2012)
• J.-Y. Zhang, Z.-C. Yan, and U. Schwingenschlögl
  Elastic scattering of positronium: Application of the confined variational method
  Europhysics Letters (EPL) 99, 43001 (2012)
• U. Schwingenschlögl, C. Schuster, and R. Frésard
  A route to transparent bulk metals
  Physica Status Solidi RRL 6, 327-330 (2012)
• S. Grytsyuk, F. Cossu, and U. Schwingenschlögl
  Magnetic exchange at realistic CoO/Ni interfaces
  The European Physical Journal B 85, 254 (2012)
• U. Schwingenschlögl, A. Chroneos, C. Schuster, and R.W. Grimes
  Electronegativity and doping in semiconductors
  Journal of Applied Physics 112, 046101 (2012)
• R. Grau-Crespo, H. Wang, and U. Schwingenschlögl
  Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO₂ phases is not correct
  Physical Review B 86, 081101(R) (2012)
• M. Tahir and U. Schwingenschlögl
  Quantum magnetotransport properties of topological insulators under strain
  Physical Review B 86, 075310 (2012)
• Z.Y. Zhu and U. Schwingenschlögl
  Comprehensive picture of VO₂ from band theory
  Physical Review B 86, 075149 (2012)
• Y.C. Cheng, T.P. Kaloni, Z.Y. Zhu, and U. Schwingenschlögl
  Oxidation of graphene in ozone under ultraviolet light
  Applied Physics Letters 101, 073110 (2012)
• Y. Saeed, N. Singh, and U. Schwingenschlögl
  Colossal thermoelectric power factor in K_7/8RhO₂
  Advanced Functional Materials 22, 2792-2796 (2012)
• M. Tahir and U. Schwingenschlögl
  Beating of magnetic oscillations in a graphene device probed by quantum capacitance
  Applied Physics Letters 101, 013114 (2012)
• T.P. Kaloni, M. Upadhyay Kahaly, Y.C. Cheng, and U. Schwingenschlögl
  K-intercalated carbon systems: Effects of dimensionality and substrate
  Europhysics Letters (EPL) 98, 67003 (2012)
• Z.Y. Zhu, Y.C. Cheng, and U. Schwingenschlögl
  Topological phase transition in layered GaS and GaSe
  Physical Review Letters 108, 266805 (2012)
• U. Schwingenschlögl and C. Schuster
  Doping and defects in YBa₂Cu₃O₇: Results from hybrid density functional theory
  Applied Physics Letters 100, 253111 (2012)
• Z.Y. Zhu, Y.C. Cheng, and U. Schwingenschlögl
  Origin of the charge density wave in 1T-TiSe₂
  Physical Review B 85, 245133 (2012)
• Z.Y. Zhu, Y.C. Cheng, and U. Schwingenschlögl
  Band inversion mechanism in topological insulators: A guideline for materials design
  Physical Review B 85, 235401 (2012)
• C. Shen, G.S. Huang, Y.C. Cheng, R.G. Cao, F. Ding, U. Schwingenschlögl, and Y.F. Mei
  Thinning and functionalization of few-layer graphene sheets by CF₄ plasma treatment
  Nanoscale Research Letters 7, 268 (2012)
• M.Z.M. Khan, T.K. Ng, U. Schwingenschlögl, and B.S. Ooi
  Spectral analysis of quantum-dash lasers: Effect of inhomogeneous broadening of the active-gain region
  Journal of Quantum Electronics 48, 608-615 (2012)
• M.B. Kanoun, S. Goumri-Said, A. Manchon, and U. Schwingenschlögl
  Ferromagnetism carried by highly delocalized hybrid states in Sc-doped ZnO thin films
  Applied Physics Letters 100, 222406 (2012)
• H.A. Tahini, A. Chroneos, R.W. Grimes, U. Schwingenschlögl, and A. Dimoulas
  Strain-induced changes to the electronic structure of germanium
  Journal of Physics: Condensed Matter 24, 195802 (2012)
• S. Nazir, M. Upadhyay Kahaly, and U. Schwingenschlögl
  High mobility of the strongly confined hole gas in AgTaO₃/SrTiO₃
  Applied Physics Letters 100, 201607 (2012)
• K. Özdoğan, M. Upadhyay Kahaly, H.N. Alshareef, and U. Schwingenschlögl
  Anomalous enhancement of the thermoelectric figure of merit by V co-doping of Nb-SrTiO₃
  Applied Physics Letters 100, 193110 (2012)
• T.P. Kaloni, Y.C. Cheng, M. Upadhyay Kahaly, and U. Schwingenschlögl
  Charge carrier density in Li-intercalated graphene
  Chemical Physics Letters 534, 29-33 (2012)
• S. Nazir, N. Singh, M. Upadhyay Kahaly, and U. Schwingenschlögl
  Role of the electronegativity for the interface properties of non-polar heterostructures
  Europhysics Letters (EPL) 98, 27007 (2012)
• A. Chroneos, U. Schwingenschlögl, and A. Dimoulas
  Impurity diffusion, point defect engineering, and surface/interface passivation in germanium
  Annalen der Physik 524, 123-132 (2012)
• H.T. Wang, K. Li, Y.C. Cheng, Q.X. Wang, Y.B. Yao, U. Schwingenschlögl, X.X. Zhang, and W. Yang
  Interaction between single gold atoms and the graphene edge: A study via aberration-corrected transmission electron microscopy
  Nanoscale 4, 2920-2925 (2012)
• M.B. Kanoun, S. Goumri-Said, U. Schwingenschlögl, and A. Manchon
  Magnetism in Sc-doped ZnO with zinc vacancies: Hybrid density functional and GGA+U approaches
  Chemical Physics Letters 532, 96-99 (2012)
• N. Singh and U. Schwingenschlögl
  High Eu 4f low-energy oscillator strength in the isostructural rare-earth Zintl compounds EuIn₂X₂ (X=P,As)
  Applied Physics Letters 100, 151906 (2012)
• Q.F. Zhang, Z.Y. Zhang, Z.Y. Zhu, U. Schwingenschlögl, and Y. Cui
  Exotic topological insulator states and topological phase transitions in Sb₂Se₃-Bi₂Se₃ heterostructures
  ACS Nano 6, 2345-2352 (2012)
• M.V. Peskov, V.A. Blatov, G.D. Ilyushin, and U. Schwingenschlögl
  Computer-aided modeling of aluminophosphate zeolites as packings of building units
  The Journal of Physical Chemistry C 116, 6734-6744 (2012)
• X. Chen, I. Rungger, C.D. Pemmaraju, U. Schwingenschlögl, and S. Sanvito
  First-principles study of high-conductance DNA sequencing with carbon nanotube electrodes
  Physical Review B 85, 115436 (2012)
• J.A. Caraveo-Frescas, M.N. Hedhili, H. Wang, U. Schwingenschlögl, and H.N. Alshareef
  Anomalous positive flatband voltage shifts in metal gate stacks containing rare-earth oxide capping layers
  Applied Physics Letters 100, 102111 (2012)
• K. Özdoğan, M. Upadhyay Kahaly, S.R. Sarath-Kumar, H.N. Alshareef, and U. Schwingenschlögl
  Enhanced carrier density in Nb-doped SrTiO₃ thermoelectrics
  Journal of Applied Physics 111, 054313 (2012)
• U. Schwingenschlögl and C. Schuster
  Effects of Ca doping and O deficiency on the charge distribution in the vicinity of a 45° [001] grain boundary in YBa₂Cu₃O₇
  Europhysics Letters (EPL) 97, 37006 (2012)
• Y.C. Cheng, H.T. Wang, Z.Y. Zhu, Y.H. Zhu, Y. Han, X.X. Zhang, and U. Schwingenschlögl
  Strain-activated edge reconstruction of graphene nanoribbons
  Physical Review B 85, 073406 (2012)
• H. Wang, C. Schuster, and U. Schwingenschlögl
  First principles description of the insulator-metal transition in europium monoxide
  Chemical Physics Letters 524, 68-72 (2012)
• C. Schuster, J. Klimke, and U. Schwingenschlögl
  High energy transmission of Al₂O₃ doped with light transition metals
  The Journal of Chemical Physics 136, 044522 (2012)
• D. Heryadi and U. Schwingenschlögl
  Formation dynamics of FeN thin films on Cu(100)
  Chemical Physics Letters 523, 78-82 (2012)
• T.P. Kaloni, Y.C. Cheng, and U. Schwingenschlögl
  Electronic structure of superlattices of graphene and hexagonal boron nitride
  Journal of Materials Chemistry 22, 919-922 (2012)
• H.T. Wang, Q.X. Wang, Y.C. Cheng, K. Li, Y.B. Yao, Q. Zhang, C.H. Dong, P. Wang, U. Schwingenschlögl, W. Yang, and X.X. Zhang
  Doping monolayer graphene with single atom substitutions
  Nano Letters 12, 141-144 (2012)
• T.P. Kaloni, M. Upadhyay Kahaly, and U. Schwingenschlögl
  Induced magnetism in transition metal intercalated graphitic systems
  Journal of Materials Chemistry 21, 18681-18685 (2011)
• T.P. Kaloni, Y.C. Cheng, R. Faccio, and U. Schwingenschlögl
  Oxidation of monovacancies in graphene by oxygen molecules
  Journal of Materials Chemistry 21, 18284-18288 (2011)
• Z.Y. Zhu, Y.C. Cheng, and U. Schwingenschlögl
  The origin of the pseudogap in α-Ga
  Journal of Physics: Condensed Matter 23, 475502 (2011)
• Y. Saeed, N. Singh, and U. Schwingenschlögl
  First principles results on TbAl₃(BO₃)₄: A promising magneto-optical material
  Journal of Applied Physics 110, 103512 (2011)
• S.T. Murphy, A. Chroneos, R.W. Grimes, C. Jiang, and U. Schwingenschlögl
  Phase stability and the arsenic vacancy defect in In_xGa_1-xAs
  Physical Review B 84, 184108 (2011)
• H.A. Tahini, A. Chroneos, R.W. Grimes, and U. Schwingenschlögl
  Diffusion of tin in germanium: A GGA+U approach
  Applied Physics Letters 99, 162103 (2011)
• M. Casas-Cabanas, M. Frésard, U. Lüders, R. Frésard, C. Schuster, and U. Schwingenschlögl
  Narrow in-gap states in doped Al₂O₃
  Chemical Physics Letters 515, 29-31 (2011)
• Z.Y. Zhu, Y.C. Cheng, and U. Schwingenschlögl
  Giant spin-orbit-induced spin splitting in two-dimensional transition-metal dichalcogenide semiconductors
  Physical Review B 84, 153402 (2011)
• J.J. Pulikkotil, H.N. Alshareef, and U. Schwingenschlögl
  Effects of FeSb₆ octahedral deformations on the electronic structure of LaFe₄Sb₁₂
  Chemical Physics Letters 514, 54-57 (2011)
• M. Upadhyay Kahaly, S. Nazir, and U. Schwingenschlögl
  Band structure engineering and vacancy induced metallicity at the GaAs-AlAs interface
  Applied Physics Letters 99, 123501 (2011)
• Z.Y. Zhu, Y.C. Cheng, and U. Schwingenschlögl
  Vacancy induced half-metallicity in half-Heusler semiconductors
  Physical Review B 84, 113201 (2011)
• U. Schwingenschlögl, A. Chroneos, C. Schuster, and R.W. Grimes
  Doping and cluster formation in diamond
  Journal of Applied Physics 110, 056107 (2011)
• R. Grau-Crespo and U. Schwingenschlögl
  The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO₂
  Journal of Physics: Condensed Matter 23, 334216 (2011)
• S. Nazir and U. Schwingenschlögl
  High charge carrier density at the NaTaO₃/SrTiO₃ hetero-interface
  Applied Physics Letters 99, 073102 (2011)
• H.A. Tahini, A. Chroneos, R.W. Grimes, U. Schwingenschlögl, and H. Bracht
  Diffusion of E centers in germanium predicted using GGA+U approach
  Applied Physics Letters 99, 072112 (2011)
• J.J. Pulikkotil, A. Chroneos, and U. Schwingenschlögl
  Structure of Sn_1-xGe_x random alloys as obtained from the coherent potential approximation
  Journal of Applied Physics 110, 036105 (2011)
• Y.C. Cheng, T.P. Kaloni, G.S. Huang, and U. Schwingenschlögl
  Origin of the high p-doping in F intercalated graphene on SiC
  Applied Physics Letters 99, 053117 (2011)
• Y.C. Cheng, Z.Y. Zhu, and U. Schwingenschlögl
  Doped silicene: Evidence of a wide stability range
  Europhysics Letters (EPL) 95, 17005 (2011)
• M.Z.M. Khan, T.K. Ng, U. Schwingenschlögl, P. Bhattacharya, and B.S. Ooi
  Effect of the number of stacking layers on the characteristics of quantum-dash lasers
  Optics Express 19, 13378-13385 (2011)
• S. Nazir, N. Singh, and U. Schwingenschlögl
  The metallic interface between the two band insulators LaGaO₃ and SrTiO₃
  Applied Physics Letters 98, 262104 (2011)
• Z.Y. Zhu, X.H. Wang, and U. Schwingenschlögl
  Role of electronic correlations in Ga
  Applied Physics Letters 98, 241902 (2011)
• A. Goker, Z.Y. Zhu, A. Manchon, and U. Schwingenschlögl
  Role of the chemical bonding for the time-dependent electron transport through an interacting quantum dot
  Chemical Physics Letters 509, 48-50 (2011)
• N. Singh and U. Schwingenschlögl
  First principles electronic structure and optical properties of the Zintl compound Eu₃In₂P₄
  Chemical Physics Letters 508, 29-32 (2011)
• I. Bantounas, S. Goumri-Said, M.B. Kanoun, A. Manchon, I.S. Roqan, and U. Schwingenschlögl
  Ab initio investigation on the magnetic ordering in Gd doped ZnO
  Journal of Applied Physics 109, 083929 (2011)
• S. Nazir, Z.Y. Zhu, and U. Schwingenschlögl
  Charge transfer effects on the Fermi surface of Ba_0.5K_0.5Fe₂As₂
  Annalen der Physik (Berlin) 523, 259-264 (2011)
• S. Nazir, J.J. Pulikkotil, N. Singh, and U. Schwingenschlögl
  Vacancy induced metallicity at the CaHfO₃/SrTiO₃ interface
  Applied Physics Letters 98, 133114 (2011)
• H. Wang, V. Eyert, and U. Schwingenschlögl
  Electronic structure and magnetic ordering of the semiconducting chromium trihalides CrCl₃, CrBr₃, and CrI₃
  Journal of Physics: Condensed Matter 23, 116003 (2011)
• S. Nazir, Z.Y. Zhu, J.J. Pulikkotil, and U. Schwingenschlögl
  Electronic and magnetic structure of BaCoO₂ as obtained from LSDA and LSDA+U calculations
  Physics Letters A 375, 1481-1484 (2011)
• Y.C. Cheng, Z.Y. Zhu, G.S. Huang, and U. Schwingenschlögl
  Grüneisen parameter of the G mode of strained monolayer graphene
  Physical Review B 83, 115449 (2011)
• S. Nazir, N. Singh, and U. Schwingenschlögl
  Charge transfer mechanism for the formation of metallic states at the KTaO₃/SrTiO₃ interface
  Physical Review B 83, 113107 (2011)
• S. Nazir, S. Auluck, J.J. Pulikkotil, N. Singh, and U. Schwingenschlögl
  First-principles comparison of the cubic and tetragonal phases of Mo₃Sb₇
  Chemical Physics Letters 504, 148-152 (2011)
• M.Z.M. Khan, T.K. Ng, U. Schwingenschlögl, P. Bhattacharya, and B.S. Ooi
  Modeling the lasing spectra of InAs/InP quantum dash lasers
  Applied Physics Letters 98, 101105 (2011)
• U. Schwingenschlögl and R. Frésard
  On the interrelation between bulk and thin-film Fermi surfaces
  Europhysics Letters (EPL) 92, 67007 (2010)
• J.A. Gomez, I. Larkin, and U. Schwingenschlögl
  Relaxation of the electronic states at a thin-layer YBa₂Cu₃O₇/PrBa₂Cu₃O₇ interface
  Chemical Physics Letters 500, 71-75 (2010)
Y.C. Cheng and U. Schwingenschlögl
A route to strong p-doping of epitaxial graphene on SiC
Applied Physics Letters 97, 193304 (2010)
• Y.S. Wang, A. Horsfield, U. Schwingenschlögl, and P.D. Lee
  Heterogeneous nucleation of solid Al from the melt by TiB₂ and Al₃Ti: An ab initio molecular dynamics study
  Physical Review B 82, 184203 (2010)
• S. Nazir and U. Schwingenschlögl
  The interface of the ferromagnetic metal CoS₂ and the non-magnetic semiconductor FeS₂
  Applied Physics Letters 97, 183113 (2010)
• H. Wang and U. Schwingenschlögl
  The importance of the on-site electron-electron interaction for the magnetic coupling in the zigzag spin-chain compound In₂VO₅
  Journal of Physics: Condensed Matter 22, 416002 (2010)
• A. Goker, Z.Y. Zhu, A. Manchon, and U. Schwingenschlögl
  Prediction of femtosecond oscillations in the transient current of a quantum dot in the Kondo regime
  Physical Review B 82, 161304(R) (2010)
• M.A. Khan, M.A. Mukaddam, and U. Schwingenschlögl
  Buckled graphene: A model study based on density functional theory
  Chemical Physics Letters 498, 157-161 (2010)
• J.J. Pulikkotil, H.N. Alshareef, and U. Schwingenschlögl
  Variation of equation of state parameters in the Mg₂(Si_1-xSn_x) alloys
  Journal of Physics: Condensed Matter 22, 352204 (2010)
• U. Schwingenschlögl and C. Di Paola
  Electronic structure of BaFe₂As₂ as obtained from DFT/ASW first-principles calculations
  Annalen der Physik (Berlin) 522, 594-600 (2010)
• S.T. Murphy, A. Chroneos, C. Jiang, U. Schwingenschlögl, and R.W. Grimes
  Deviations from Vegard's law in ternary III-V alloys
  Physical Review B 82, 073201 (2010)
• U. Schwingenschlögl, T. Uchihashi, C. Di Paola, and R. Berndt
  Adatom-induced lateral inhomogeneity of quantum well states in metal multilayers
  Physical Review B 82, 033406 (2010)
• A. Chroneos, C. Jiang, R.W. Grimes, and U. Schwingenschlögl
  Special quasirandom structures for binary/ternary group IV random alloys
  Chemical Physics Letters 493, 97-102 (2010)
• I. Rungger, X. Chen, U. Schwingenschlögl, and S. Sanvito
  Finite-bias electronic transport of molecules in a water solution
  Physical Review B 81, 235407 (2010)
• U. Schwingenschlögl, A. Chroneos, C. Schuster, and R.W. Grimes
  Extrinsic doping in silicon revisited
  Applied Physics Letters 96, 242107 (2010)
• J.J. Pulikkotil and U. Schwingenschlögl
  Ab initio description of disordered Sr_1-xK_xFe₂As₂ using the coherent potential approximation
  Physical Review Letters 104, 177006 (2010)
• A. Chroneos, R. Kube, H. Bracht, R.W. Grimes, and U. Schwingenschlögl
  Vacancy-indium clusters in implanted germanium
  Chemical Physics Letters 490, 38-40 (2010)
• J.A. Gomez, I. Larkin, and U. Schwingenschlögl
  First-principles calculations of the YBa₂Cu₃O₇/PrBa₂Cu₃O₇ interface
  Mathematics and Computers in Simulation 80, 1499-1508 (2010)
• M.M. Fadlallah, C. Schuster, U. Eckern, and U. Schwingenschlögl
  Modification of the electronic transport in Au by prototypical impurities and interlayers
  Europhysics Letters (EPL) 89, 47003 (2010)
• U. Schwingenschlögl, C. Di Paola, K. Nogita, and C.M. Gourlay
  The influence of Ni additions on the relative stability of η and η' Cu₆Sn₅
  Applied Physics Letters 96, 061908 (2010)
• S. López-Moreno, A.H. Romero, A. Muñoz, and U. Schwingenschlögl
  First-principles description of atomic gold chains on Ge(001)
  Physical Review B 81, 041415(R) (2010)
• U. Schwingenschlögl, C. Schuster, and R. Frésard
  Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach
  Europhysics Letters (EPL) 88, 67008 (2009)
• U. Schwingenschlögl, J.A. Gomez, and R. Grau-Crespo
  Electronic structure and magnetic ordering of the unconventional antiferromagnet Yb₃Pt₄
  Europhysics Letters (EPL) 88, 67001 (2009)
• M.M. Fadlallah, C. Schuster, U. Schwingenschlögl, I. Rungger, and U. Eckern
  Charge transport through O-deficient Au-MgO-Au junctions
  Physical Review B 80, 235332 (2009)
• U. Schwingenschlögl, C. Schuster, and R. Frésard
  Corundum-based transparent infrared absorbers
  Chemical Physics Letters 481, 62-67 (2009)
• U. Schwingenschlögl, R. Frésard, and V. Eyert
  Influence of the vacuum interface on the charge distribution in V₂O₃ thin films
  New Journal of Physics 11, 093034 (2009)
• A. Chroneos, C. Jiang, R.W. Grimes, U. Schwingenschlögl, and H. Bracht
  E centers in ternary Si_1-x-yGe_xSn_y random alloys
  Applied Physics Letters 95, 112101 (2009)
• M.M. Fadlallah, C. Schuster, U. Schwingenschlögl, T. Wunderlich, and S. Sanvito
  Electronic transport calculations for rough interfaces in Al, Cu, Ag, and Au
  Journal of Physics: Condensed Matter 21, 315001 (2009)
• U. Schwingenschlögl and I.A. Shelykh
  Quantum size effects in Pb layers with absorbed Kondo adatoms: Determination of the exchange coupling constant
  Physical Review B 80, 033101 (2009)
• A. Chroneos, C. Jiang, R.W. Grimes, U. Schwingenschlögl, and H. Bracht
  Defect interactions in Sn_1-xGe_x random alloys
  Applied Physics Letters 94, 252104 (2009)
• U. Schwingenschlögl and C. Schuster
  First-principles calculations of electronic states and self-doping effects at a 45° grain boundary in the high temperature YBa₂Cu₃O₇ superconductor
  Physical Review Letters 102, 227002 (2009)
• U. Schwingenschlögl and C. Schuster
  Interface relaxation and electrostatic charge depletion in the oxide heterostructure LaAlO₃/SrTiO₃
  Europhysics Letters (EPL) 86, 27005 (2009)
• U. Schwingenschlögl and C. Schuster
  Tailoring the intrinsic doping at YBa₂Cu₃O₇-metal-contacts
  Journal of Physics: Conference Series 150, 052227 (2009)
• U. Schwingenschlögl, C. Schuster, and R. Frésard
  Stripe segregation and magnetic coupling in the nickelate La_5/3Sr_1/3NiO₄
  Annalen der Physik (Berlin) 521, 107-113 (2009)
• J. Moosburger-Will, J. Kündel, M. Klemm, S. Horn, P. Hofmann, U. Schwingenschlögl, and V. Eyert
  Fermi surface of MoO₂ studied by angle-resolved photoemission, de Haas-van Alphen measurements, and electronic structure calculations
  Physical Review B 79, 115113 (2009)
• U. Schwingenschlögl and C. Schuster
  Quantitative calculations of charge-carrier densities in the depletion layers at YBa₂Cu₃O_7-δ interfaces
  Physical Review B 79, 092505 (2009)
• U. Schwingenschlögl, R. Frésard, and V. Eyert
  Substrate effects on V₂O₃ thin films
  Surface Science 603, L19-L21 (2009)
• C. Schuster and U. Schwingenschlögl
  Adsorption of closed-shell molecules on metallic surfaces: Capabilities and limitations of density functional theory
  Chemical Physics Letters 468, 75-78 (2009)
• U. Schwingenschlögl and C. Schuster
  Exponential decay of relaxation effects at LaAlO₃/SrTiO₃ heterointerfaces
  Chemical Physics Letters 467, 354-357 (2009)
• U. Schwingenschlögl and C. Schuster
  Interaction between the chain and ladder subsystems in (Ca,Sr,La)₁₄Cu₂₄O₄₁
  Journal of Physics: Condensed Matter 20, 382201 (2008)
• U. Schwingenschlögl and C. Schuster
  Electronic structure calculations for inhomogeneous systems: Interfaces, surfaces, and nanocontacts
  Annalen der Physik (Berlin) 520, 525-560 (2008)
• U. Schwingenschlögl, C. Schuster, and R. Frésard
  Magnetic ordering in the striped nickelate La_5/3Sr_1/3NiO₄: A band structure point of view
  Europhysics Letters (EPL) 81, 27002 (2008)
• U. Schwingenschlögl and C. Schuster
  Self-assembled Pt nanowires on Ge(001): Relaxation effects
  Europhysics Letters (EPL) 81, 26001 (2008)
• U. Schwingenschlögl and C. Schuster
  Surface effects on oxide heterostructures
  Europhysics Letters (EPL) 81, 17007 (2008)
• V. Eyert, U. Schwingenschlögl, C. Hackenberger, T. Kopp, R. Frésard, and U. Eckern
  Magnetic ordering in trigonal chain compounds
  Progress in Solid State Chemistry 36, 156-161 (2008)
• U. Schwingenschlögl and C. Schuster
  Confined Ge-Pt states in self-organized Pt nanowire arrays on Ge(001)
  The European Physical Journal B 60, 409-411 (2007)
• U. Schwingenschlögl and C. Schuster
  Magnetic ground state of coupled edge-sharing CuO₂ spin-chains
  Physical Review Letters 99, 237206 (2007)
• C. Schuster and U. Schwingenschlögl
  Geometry dependence of the charge transfer at YBa₂Cu₃O₇-metal interfaces
  Journal of Applied Physics 102, 113720 (2007)
• U. Schwingenschlögl and C. Schuster
  Electronic structure of the c(4x2) reconstructed Ge(001) surface
  Chemical Physics Letters 449, 126-129 (2007)
• U. Schwingenschlögl and C. Schuster
  Magnetic order of the CuO₂ chains in (Sr,Ca)₁₄Cu₂₄O₄₁
  Europhysics Letters (EPL) 79, 27003 (2007)
• U. Schwingenschlögl
  Electronic structure of the zigzag spin-chain compound In₂VO₅
  Physical Review B 75, 212408 (2007)
• U. Schwingenschlögl and C. Schuster
  Charge redistribution at YBa₂Cu₃O₇-metal interfaces
  Applied Physics Letters 90, 192502 (2007)
• U. Schwingenschlögl and C. Schuster
  Geometry effects at atomic-size aluminium contacts
  Chemical Physics Letters 439, 143-147 (2007)
• U. Schwingenschlögl and V. Eyert
  Orbital ordering in the two-dimensional ferromagnetic semiconductor Rb₂CrCl₄
  Journal of Magnetism and Magnetic Materials 312, L11-L15 (2007)
• V. Eyert, U. Schwingenschlögl, R. Frésard, A. Maignan, C. Martin, N. Nguyen, C. Hackenberger, and T. Kopp
  Characterization and electronic structure calculations of the antiferromagnetic insulator Ca₃FeRhO₆
  Physical Review B 75, 115105 (2007)
• U. Schwingenschlögl and C. Schuster
  Intrinsic doping at YBCO-metal interfaces: Quantitative results
  Europhysics Letters (EPL) 77, 37007 (2007)
• U. Schwingenschlögl and C. Schuster
  Electronic structure of spin-chain compounds: Common features
  The European Physical Journal B 55, 43-47 (2007)
• U. Schwingenschlögl and C. Schuster
  Electronic structure of the Au/benzene-1,4-dithiol/Au transport interface: Effects of chemical bonding
  Chemical Physics Letters 435, 100-103 (2007)
• C. Schuster and U. Schwingenschlögl
  One-dimensional Hubbard model at quarter filling on periodic potentials
  Physical Review B 75, 045124 (2007)
• I. Leonov, A.N. Yaresko, V.N. Antonov, U. Schwingenschlögl, V. Eyert, and V.I. Anisimov
  Charge order and spin-singlet pair formation in Ti₄O₇
  Journal of Physics: Condensed Matter 18, 10955-10964 (2006)
• U. Schwingenschlögl and C. Schuster
  Chemical bonding and charge distribution at metallic nanocontacts
  Chemical Physics Letters 432, 245-247 (2006)
• V. Eyert, U. Schwingenschlögl, and U. Eckern
  Covalent bonding and hybridization effects in the corundum-type transition-metal oxides V₂O₃ and Ti₂O₃
  Europhysics Letters (EPL) 70, 782-788 (2005)
• T. Schmitt, A. Augustsson, J. Nordgren, L.-C. Duda, J. Höwing, T. Gustafsson, U. Schwingenschlögl, and V. Eyert
  Electronic structure of Li-inserted V₆O₁₃ battery cathodes: Rigid band behavior and effects of hybridization
  Applied Physics Letters 86, 064101 (2005)
• U. Schwingenschlögl and V. Eyert
  The vanadium Magnéli phases V_nO_2n-1
  Annalen der Physik (Berlin) 516, 475-510 (2004)
• V. Eyert, U. Schwingenschlögl, and U. Eckern
  Charge order, orbital order, and electron localization in the Magnéli phase Ti₄O₇
  Chemical Physics Letters 390, 151-156 (2004)
• U. Schwingenschlögl, V. Eyert, and U. Eckern
  The metal-insulator transition of the Magnéli phase V₄O₇: Implications for V₂O₃
  Europhysics Letters (EPL) 64, 682-688 (2003)
• U. Schwingenschlögl, V. Eyert, and U. Eckern
  Octahedral tilting in ACu₃Ru₄O₁₂ (A=Na, Ca, Sr, La, Nd)
  Chemical Physics Letters 370, 719-724 (2003)
• U. Schwingenschlögl, V. Eyert, and U. Eckern
  From VO₂ to V₂O₃: The metal-insulator transition of the Magnéli phase V₆O₁₁
  Europhysics Letters (EPL) 61, 361-367 (2003)

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