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J. Kübler,
Electronic structure of ScRu, ScRh, ScPd, and ScAg,
J. Phys. F 8, 2301-2311 (1978).
T. Takeda,
Z. Physik B 32, 43 (1978).
A. R. Williams, J. Kübler and C. D. Gelatt, jr.,
Cohesive Properties of Metallic Compounds: Augmented-Spherical-Wave
Calculations,
Phys. Rev. B 19, 6094-6118 (1979).
D. Hackenbracht and J. Kübler,
Cohesive and Superconducting Properties of La-In Compounds from
Electronic Structure Calculations,
Z. Physik B 35, 27 (1979).
T. Takeda,
Linear methods for fully relativistic energy-band calculations,
J. Phys. F 9, 815-829 (1979).
D. Hackenbracht and J. Kübler,
J. Phys. F 10, 427 (1980).
T. Takeda,
Self-consistent relativistic bandstructure for gold,
J. Phys. F 10, 1135-1148 (1980).
J. Kübler,
J. Magn. Magn. Mat. 15-18, 859 (1980).
J. Kübler,
J. Magn. Magn. Mat. 20, 107 (1980).
J. Kübler,
Spin-Density Functional Calculations for Chromium,
J. Magn. Magn. Mat. 20, 277-284 (1980).
E. Esposito, A. E. Carlsson, D. D. Ling, H. Ehrenreich and
C. D. Gelatt, jr.,
First-principles calculations of the theoretical tensile strength of
copper,
Phil. Mag. A 41, 251-259 (1980).
J. A. Alonso and M. P. Iniguez,
Semiempirical calculation of the surface dipole barrier in
metals,
Solid State Commun. 33, 59-62 (1980).
J. Kübler, K. H. Bennemann, R. Lapka, F. Rosel, P. Oelhafen and
H.-J. Güntherodt,
Electronic structure of amorphous transition-metal alloys,
Phys. Rev. B 23, 5176-5184 (1981).
K. Schwarz, P. Mohn and H. Nowotny,
Interpretation of the x-ray emission spectra from FeAl, CoAl, and
NiAl,
in: Inner Shell and X-ray Physics of Atoms and Solids,
edited by D. J. Fabian, H. Kleinpoppen and L. M. Watson
(Plenum Press, New York, 1981).
J. Kübler,
Phys. Lett. A 81, 81 (1981).
J. A. Alonso,
Surface dipole barrier in metals. Relation to the bulk electron
density,
Z. Phys. 40, 307-309 (1981).
M. Methfessel and J. Kübler,
Bond analysis of heats of formation: application to some group VIII
and IB hydrides,
J. Phys. F 12, 141-161 (1982).
A. R. Williams, V. L. Moruzzi, C. D. Gelatt, jr., J. Kübler and
K. Schwarz,
J. Appl. Phys. 53, 2019 (1982).
K. Schwarz and D. R. Salahub,
Band theory for the magnetic moment in the BCC Fe-Co alloy,
Phys. Rev. B 25, 3427-3429 (1982).
A. Franciosi, D. J. Peterman, J. H. Weaver, and V. L. Moruzzi,
Structural morphology and electronic properties of the Si-Cr
interface,
Phys. Rev. B 25, 4981-4993 (1982).
C. Sommers and D. k. Ray,
Ab-initio calculation of the heat of formation in the metallic transition
metal monoxides,
Solid State Commun. 44, 339-343 (1982).
J. Kübler, A. R. Williams and C. B. Sommers,
Formation and coupling of magnetic moments in Heusler alloys,
Phys. Rev. B 28, 1745 (1983).
B. H. Verbeek, H. W. A. M. Rompa, P. K. Larsen, M. S. Methfessel,
and F. M. Mueller,
Mixed states in RhAl, RhGa, and RhIn studied by photoemission spectroscopy
and band-structure calculations,
Phys. Rev. B 28, 6774-6779 (1983).
J. J. M. Buiting, J. Kübler and F. M. Mueller,
J. Phys. F 13, L179 (1983).
A. R. Williams, V. L. Moruzzi, C. D. Gelatt, jr., J. Kübler,
J. Magn. Magn. Mat. 31-34, 88 (1983).
R. A. de Groot, F. M. Mueller, P. C. van Engen and K. H. J. Buschow,
New Class of Materials: Half-Metallic Ferromagnets,
Phys. Rev. Lett. 50, 2024 (1983).
G. Bobel, P. Cortona, C. Sommers and F. G. Fumi,
Electron density in NaF and KCl crystals in the self-consistent
local-density-functional approximation (LDA),
Acta Cryst. A 39, 400-407 (1983).
J. Kübler,
First Principle Theory of Metallic Magnetism,
Physica B 127, 257-263 (1984).
K. Schwarz, P. Mohn, P. Blaha and J. Kübler,
Electronic and magnetic structure of bcc Fe-Co alloys from band
theory,
J. Phys. F 14, 2659 (1984).
K. Schwarz and P. Mohn,
Itinerant metamagnetism in YCo2,
J. Phys. F 14, L129 (1984).
J. Kübler,
J. Magn. Magn. Mat. 45, 415 (1984).
J. H. Weaver, A. Franciosi, and V. L. Moruzzi,
Bonding in metal disilicides CaSi2 through NiSi2:
experiment and theory,
Phys. Rev. B 29, 3293-3330 (1984).
A. E. Carlsson and J. W. Wilkins
Band-overlap metallization of BaS, BaSe, and BaTe,
Phys. Rev. B 29, 5836-5839 (1984).
H. W. A. M. Rompa, M. F. H. Schuurmans, and F. Williams,
Predicted modifications in the direct and indirect gaps of tetrahedral
semiconductors,
Phys. Rev. Lett. 52, 675-678 (1984).
K. Terakura, A. R. Williams, T. Oguchi and J. Kübler,
Transition-Metal Monoxides: Band or Mott Insulators,
Phys. Rev. Lett. 52, 1830-1833 (1984).
K. Terakura, A. R. Williams, T. Oguchi and J. Kübler,
Band theory of insulating transition-metal monoxides: Band-structure
calculations,
Phys. Rev. B 30, 4734-4747 (1984).
H. W. A. M. Rompa and M. F. H. Schuurmans,
Electronic properties of semiconductors,
Nederl. Tijdschr. Natuurk. A 50, 107-110 (1984).
A. R. Williams, J. Kübler and K. Terakura,
Williams, Kübler, and Terakura respond,
Phys. Rev. Lett. 54, 2728 (1985).
J. Sticht and J. Kübler,
Electronic Structure of Ferromagnetic Gd,
Solid State Commun. 53, 529-532 (1985).
J. Sticht and J. Kübler,
Spin and Orbital Moments in UPt3,
Solid State Commun. 54, 89 (1985).
P. M. Marcus and V. L. Moruzzi,
Equilibrium properties of the cubic phases of cobalt,
Solid State Commun. 55, 971-975 (1985).
B. E. Larson, K. C. Hass, H. Ehrenreich and A. E. Carlsson,
Exchange Mechanisms in Diluted Magnetic Semiconductors,
Solid State Commun. 56, 347-350 (1985).
R. Coehoorn, C. Haas and R. A. de Groot,
Electronic structure of MnSb,
Phys. Rev. B 31, 1980-1996 (1985).
R. A. de Groot, J. J. M. Buiting, M. Weger and F. M. Mueller,
Self-consistent electronic-band-structure calculation for
Hg3AsF6,
Phys. Rev. B 31, 2881-2885 (1985).
A. E. Carlsson,
Simplified electrostatic model for band-gap underestimates in the
local-density approximation,
Phys. Rev. B 31, 5178-5182 (1985).
R. Coehoorn, G. A. Sawatzky, C. Haas and R. A. de Groot,
Angle-resolved photoelectron spectroscopy and band-structure
calculations of CdI2,
Phys. Rev. B 31, 6739-6754 (1985).
R. Lapka, P. Oelhafen, U. M. Gubler and H.-J. Güntherodt,
Comparison of optical reflectivity measurements, electron spectroscopy,
and band-structure calculations of binary transition-metal alloys,
Phys. Rev. B 31, 7734-7738 (1985).
A. E. Carlsson, A. Zunger and D. M. Wood,
Electronic structure of LiZnN: Interstitial insertion rule,
Phys. Rev. B 32, 1386-1389 (1985).
F. Springelkamp, R. A. de Groot, W. Geertsma, W. van der Lugt
and F. M. Mueller,
Electronic structure of semiconducting β-NaSn,
Phys. Rev. B 32, 2319-2325 (1985).
R. A. de Groot, D. D. Koelling and M. Weger,
UAl2: Fine structure of the f bands,
Phys. Rev. B 32, 2659-2662 (1985).
K. Schwarz, D. S. Yee, J. J. Cuomo and J. M. E. Harper,
Zr1-xMoxN as a high-Tc
superconductor,
Phys. Rev. B 32, 5489-5491 (1985).
K. Schwarz, A. R. Williams, J. J. Cuomo, J. H. E. Harper and
A. H. T. G. Hentzelli,
Zirconium nitride - a new material for Josephson junctions,
Phys. Rev. B 32, 8312-8316 (1985).
P. Mohn and K. Schwarz,
Binding mechanism and itinerant magnetism of ZrFe2 and
YFe2,
Physica B 130, 26 (1985).
U. M. Gubler, G. Indlekofer, P. Oelhafen, H.-J. Güntherodt, and
V. L. Moruzzi,
Electronic structure studies on transition metal glasses containing
hafnium and yttrium,
Proceedings of the Fifth International Conference on Rapidly Quenched Metals,
edited by S. Steeb and H. Warlimont (North-Holland, Amsterdam, 1985),
pp. 971-976.
M. Tegze, R. A. de Groot, F. van der Woude and F. M. Mueller,
Electronic structure calculation for the metastable Fe3B alloy,
Proceedings of the Fifth International Conference on Rapidly Quenched Metals,
edited by S. Steeb and H. Warlimont (North-Holland, Amsterdam, 1985),
pp. 1031-1034.
G. Bobel, P. Cortona, C. Sommers and F. G. Fumi,
Electron density in KCl and LiF crystals in the self-consistent
local-density-functional approximation (LDA),
Acta Cryst. A 41, 175-177 (1985).
G. Bobel, P. Cortona and C. Sommers,
Electron density in RbBr and CsI crystals in the self-consistent
local-density-functional approximation (LDA),
Acta Cryst. A 41, 618-619 (1985).
J. Sticht, N. d'Ambrumenil, J. Kübler,
Quasiparticle Band Structure of CeCu2Si2
and CeAl3,
Z. Phys. B 65, 149 (1986).
W. Zittel, J. Meyer-ter-Vehn and J. Kübler,
Lithium Equation-of-State at High Pressure: Transition to Statistical
Model Behaviour,
Physica B 139 & 140, 364-366 (1986).
J. Kübler and A. R. Williams,
Itinerant Theory of Localized Magnetism,
J. Magn. Magn. Mat. 54-57, 603-606 (1986).
T. Dumelow, P. C. Riedi, P. Mohn, K. Schwarz and Y. Yamada,
Pressure dependence of the hyperfine fields of YFe2 and
ZrFe2,
J. Magn. Magn. Mat. 54-57, ??? (1986).
V. L. Moruzzi, P. M. Marcus, K. Schwarz and P. Mohn,
Total energy surfaces in the M-V plane for bcc and fcc cobalt,
J. Magn. Magn. Mat. 54-57, ??? (1986).
P. Mohn and K. Schwarz,
Magnetic and electronic properties of CuRh alloys,
Solid State Commun. 57, 103 (1986).
E. J. Ojala and K. Terakura,
d-d transfer in transition-metal monoxides and dihalides,
Phys. Rev. B 33, 2733-2737 (1986).
I. Pollini, J. Thomas, R. Coehoorn and C. Haas,
Optical reflectivity and electronic structure of layered cadmium
halides,
Phys. Rev. B 33, 5747-5755 (1986).
V. L. Moruzzi, P. M. Marcus, K. Schwarz and P. Mohn,
Ferromagnetic phases of bcc and fcc Fe, Co, and Ni,
Phys. Rev. B 34, 1784-1791 (1986).
K. E. H. M. Hanssen and P. E. Mijnarends,
Positron-annihilation study of the half-metallic ferromagnet
NiMnSb: Theory,
Phys. Rev. B 34, 5009-5016 (1986).
J. G. M. Armitage, T. Dumelow, R. H. Mitchell, P. C. Riedi, P. Mohn and
K. Schwarz,
The pressure dependence of the magnetisation of YFe2 and
ZrFe2, computation and experiment,
J. Phys. F 16, L141 (1986).
K. Schwarz,
CrO2 predicted as a half-metallic ferromagnet,
J. Phys. F 16, L211-L215 (1986).
W. Borgiel, G. Borstel and W. Nolting,
Temperature dependence of the electronic quasiparticle structure of
ferromagnetic Gd,
Solid State Commun. 60, 313-317 (1986).
H. W. A. M. Rompa, R. Eppenga and M. F. H. Schuurmans,
Ab initio determinations of oscillator strengths of metals and
semiconductors from ASW,
Physica B 145, 5-15 (1987).
J. Sticht, N. d'Ambrumenil and J. Kübler,
Bandstructure of Heavy Fermions in CeCu2Si2
and CeAl3,
J. Magn. Magn. Mat. 63 & 64, 254 (1987).
W. Folkerts, G. A. Sawatzky, C. Haas, R. A. de Groot,
and F. U. Hillebrecht,
Electronic structure of some 3D transition-metal pyrites,
J. Phys. C 20, 4135-4144 (1987).
W. Zittel, J. Meyer-ter-Vehn and J. Kübler,
Potassium at high pressure: anomaly in the 500 kbar-regime,
Solid State Commun. 62, 97-100 (1987).
J. Kübler, M. Weger and C. B. Sommers,
Self-consistent band structure for
β-(BEDT-TTF)2I3,
Solid State Commun. 62, 801-805 (1987).
K. Terakura, T. Oguchi, T. Mohri and K. Watanabe,
Electronic theory of the alloy phase stability of Cu-Ag, Cu-Au,
and Ag-Au systems,
Phys. Rev. B 35, 2169-2173 (1987).
R. Coehoorn, C. Haas, J. Dijkstra, C. J. F. Flipse, R. A. de Groot and
A. Wold,
Electronic structure of MoSe2, MoS2, and
WSe2. I. Band-structure calculations and photoelectron
spectroscopy,
Phys. Rev. B 35, 6195-6202 (1987).
R. Coehoorn, C. Haas and R. A. de Groot,
Electronic structure of MoSe2, MoS2, and
WSe2. II. The nature of the optical band gaps,
Phys. Rev. B 35, 6203-6206 (1987).
W. Nolting, G. Borstel and W. Borgiel,
Dynamical corrections to density-functional theory for quasiparticles
in ferromagnetic 4f systems. I. T=0 results for EuO,
Phys. Rev. B 35, 7015-7024 (1987).
J. S. Cohen and A. G. Schlijper,
Long-range order in AlxGa1-xAs,
Phys. Rev. B 36, 1526-1530 (1987).
G. Borstel, W. Borgiel and W. Nolting,
Quasiparticle band structure of ferromagnetic EuS,
Phys. Rev. B 36, 5301-5305 (1987).
A. E. Carlsson,
Interatomic potentials in condensed matter via the maximum-entropy
principle,
Phys. Rev. Lett. 59, 1108-1111 (1987).
M. Niksch, B. Lüthi and J. Kübler,
Z. Phys. B 68, 291 (1987).
R. Rebonato, D. O. Welch, R. D. Hatcher, J. C. Bilello,
A modification of the Finnis-Sinclair potentials for highly deformed and
defective transition metals,
Phil. Mag. A 55, 655-657 (1987).
M. F. H. Schuurmans, H. W. A. M. Rompa, and R. Eppenga,
Possibility of green light emission from GaP/AlP (001)
superlattices,
J. Lumin. 37, 269-273 (1987).
P. C. Schmidt, A. Weiss, S. Cabus, and J. Kübler,
Z. Naturf. 42A, 1321 (1987).
J. Kübler, K.-H. Höck, J. Sticht and A. R. Williams,
Density Functional Theory of Non-collinear Magnetism,
J. Phys. F 18, 469-483 (1988).
J. Kübler, K.-H. Höck, J. Sticht and A. R. Williams,
Local Spin Density Funktional Theory of Noncollinear Magnetism,
J. Appl. Phys. 63, 3482-3486 (1988).
S. Matar, P. Mohn, G. Demazeau and B. Siberchicot,
The calculated electronic and magnetic structures of Fe4N
and Mn4N,
J. Phys. France 49, 1761-1768 (1988).
P. Mohn, S. Matar, G. Demazeau and E.P. Wohlfarth,
The magnetic and electronic properties of Fe4N and
Mn4N,
J. Phys. France, Colloque C8, Suppl. N 12 95 (1988).
P. Mohn and D. G. Pettifor,
The calculated electronic and structural properties of the transition
metal monoborides,
J. Phys. C 21, 2829 (1988).
P. Mohn,
The calculated electronic and magnetic properties of the tetragonal
transition metal semiborides,
J. Phys. C 21, 2841 (1988).
C. Quitmann, B. Andraka, J.S. Kim, B. Treadway, G. Frauenberger,
G.R. Stewart and J. Sticht,
Understanding the Formation of Heavy Fermion Groundstate in
UPt4Au,
J. Magn. Magn. Mat. 76 & 77, 91 (1988).
J. Sticht, M. Schlott, J. Kübler and B. Elschner,
Comparison of Band Structure Calculation and ESR Measurement of
CePd3,
J. Magn. Magn. Mat. 76 & 77, 469 (1988).
V. Eyert, J. Sticht and J. Kübler,
Itinerant magnetism in K2NiF4-type
compounds,
Helv. Phys. Acta 61, 496-504 (1988).
J. Kübler, V. Eyert and J. Sticht,
Itinerant magnetism in K2NiF4-type
compounds,
Physica C 153-155, 1237-1238 (1988).
V. L. Moruzzi, J. F. Janak and K. Schwarz,
Calculated thermal properties of metals,
Phys. Rev. B 37, 790-799 (1988).
B. E. Larson, K. C. Hass, H. Ehrenreich and A. E. Carlsson,
Theory of exchange interactions and chemical trends in diluted magnetic
semiconductors,
Phys. Rev. B 37, 4137-4154 (1988).
A. Banerjea and J. R. Smith,
Origins of the universal binding-energy relation,
Phys. Rev. B 37, 6632-6645 (1988).
W. Nolting, W. Borgiel and G. Borstel,
Coulomb correlation effects in the quasiparticle band structure of
ferromagnetic rare-earth insulators,
Phys. Rev. B 37, 7663-7672 (1988).
V. L. Moruzzi, P. M. Marcus and P. C. Pattnaik,
Magnetic transitions in bcc vanadium, chromium, manganese, and
iron,
Phys. Rev. B 37, 8003-8007 (1988).
J. Meyer-ter-Vehn and W. Zittel,
Electronic structure of matter at high compression: Isostructural
transitions and approach of the Fermi-gas limit,
Phys. Rev. B 37, 8674-8688 (1988).
V. L. Moruzzi and P. M. Marcus,
Magnetism in bcc 3d transition metals: Onset and approach to the
Hund's-rule limit,
Phys. Rev. B 38, 1613-1620 (1988).
R. Eppenga and M. F. H. Schuurmans,
Thin [001] and [110] GaAs/AlAs superlattices: Distinction between direct
and indirect semiconductors,
Phys. Rev. B 38, 3541-3544 (1988).
V. L. Moruzzi and P. M. Marcus,
Magnetism in bcc 3d transition metals,
J. Appl. Phys. 64, 5598-5600 (1988).
R. Eppenga, M. F. H. Schuurmans, and H. W. A. M. Rompa,
Ab-initio determinations of semiconductor spin-orbit splittings
from ASW,
J. Phys. Chem. Solids 49, 1119-1124 (1988).
J. Qinghua, D. Datong, and W. Dingsheng,
Electronic structure and equation of state of compressed copper-an ASW
calculation,
Chin. Phys. Lett. 5, 193-196 (1988).
V. L. Moruzzi and P. M. Marcus,
Magnetism in fcc rhodium and palladium,
Phys. Rev. B 39, 471-474 (1989).
M. Grioni, M. T. Czyzyk, F. M. F. de Groot, J. C. Fuggle and B. E. Watts,
Unoccupied electronic states of CuO: An oxygen 1s x-ray-absorption
spectroscopy investigation,
Phys. Rev. B 39, 4886-4890 (1989).
S. Takizawa, K. Terakura and T. Mohri,
Electronic theory for phase stability of nine AB binary alloys, with
A=Ni, Pd, or Pt and B=Cu, Ag, or Au,
Phys. Rev. B 39, 5792-5797 (1989).
W. Speier, E. v. Leuken, J. C. Fuggle, D. D. Sarma, L. Kumar, B. Dauth,
and K. H. J. Buschow,
Photoemission and inverse photoemission of transition-metal
silicides,
Phys. Rev. B 39, 6008-6016 (1989).
V. L. Moruzzi, P. M. Marcus and J. Kübler,
Magnetovolume instabilities and ferromagnetism versus antiferromagnetism
in bulk fcc iron and manganese,
Phys. Rev. B 39, 6957-6961 (1989).
K.-I. Masuda-Jindo and K. Terakura,
Electronic theory for solid-solution hardening and softening of dilute
Al-based alloys: Elastic-moduli enhancement of Al-Li alloys,
Phys. Rev. B 39, 7509-7516 (1989).
M. T. Czyyk, R. A. de Groot, G. Dalba, P. Fornasini, A. Kisiel, F. Rocca
and E. Burattini,
Ag2O band structure and x-ray-absorption near-edge
spectra,
Phys. Rev. B 39, 9831-9838 (1989).
R. Coehoorn,
Calculated electronic structure and magnetic properties of Y-Fe
compounds,
Phys. Rev. B 39, 13072-13085 (1989).
A. E. Carlsson,
Cluster interactions and physical properties of Al-transition-metal
alloys,
Phys. Rev. B 40, 912-923 (1989).
J. Dijkstra, C. F. van Bruggen, C. Haas and R. A. de Groot,
Electronic structure of the half-metallic ferromagnet
KCrSe2,
Phys. Rev. B 40, 7973-7976 (1989).
J. H. Wijngaard, C. Haas and R. A. de Groot,
Origin of the difference in the magneto-optical Kerr effect between
PtMnSb and NiMnSb,
Phys. Rev. B 40, 9318-9320 (1989).
R. Eppenga,
Electric fields and valence-band offsets in n+n [001] and [110]
ZnSe/GaAs, GaAs/Ge, and ZnSe/Ge superlattices,
Phys. Rev. B 40, 10402-10406 (1989).
J. Dijkstra, E. A. Broekhuizen, C. F. van Bruggen, C. Haas, R. A. de Groot
and H. P. van der Meulen,
Band structure, photoelectron spectroscopy, and transport properties
of SnTaS2,
Phys. Rev. B 40, 12111-12125 (1989).
K. Schwarz,
Symmetry breaking in
La2-xBaxCuO4,
Solid State Commun. 64, 421-424 (1989).
J. Kübler,
Metastable magnetic groundstate of hcp-Fe,
Solid State Commun. 72, 631-633 (1989).
J. Dijkstra, P. J. Zijlema, C. F. van Bruggen, C. Haas and
R. A. de Groot,
Band-structure calculations of Fe1/3TaS2 and
Mn1/3TaS2, and transport and magnetic properties
of Fe0.28TaS2,
J. Phys.: Cond. Matt. 1, 6363-6379 (1989).
J. Sticht, K.-H. Höck and J. Kübler,
Non-collinear itinerant magnetism: the case of Mn3Sn,
J. Phys.: Cond. Matt. 1, 8155-8170 (1989).
B. C. H. Krutzen and F. Springelkamp,
Spin-polarised relativistic electronic structure calculations,
J. Phys.: Cond. Matt. 1, 8369-8383 (1989).
J. Kübler,
Band structure calculations for magnetic and superconducting
systems,
Physica B 159, 7-11 (1989).
H. Duschanek, P. Mohn and K. Schwarz,
Antiferromagnetic and ferromagnetic - manganese; generalisation of the
fixed spin moment method,
Physica B 161, 139 (1989).
P. Mohn, K. Schwarz and D. Wagner,
Magnetovolume effects in Fe-Ni Invar: a first principles theory,
Physica B 161, 153 (1989).
J. Kübler and C. B. Sommers,
Selfconsistent band structure and Fermi surface for
β-(BEDT - TTF)2I3,
in: The Physics and Chemistry of Organic Superconductors,
edited by G. Saito and S. Kagoshima
(Springer, 1990), pp. 208-211.
H. v. Leuken, A. Lodder, M. T. Czyzyk, F. Springelkamp and R. A. de Groot,
Ab initio electronic-structure calculations on the Nb/Zr multilayer
system,
Phys. Rev. B 41, 5613-5626 (1990).
V. L. Moruzzi,
High-spin and low-spin states in Invar and related alloys,
Phys. Rev. B 41, 6939-6946 (1990).
R. Coehoorn,
Electronic structure and magnetism of transition-metal-stabilized
YFe12-xMx intermetallic compounds,
Phys. Rev. B 41, 11790-11797 (1990).
P. J. W. Weijs, M. T. Czyzyk, J. F. van Acker, W. Speier, J. B. Goedkoop,
H. van Leuken, H. J. M. Hendrix, R. A. de Groot, G. van der Laan,
K. H. J. Buschow, G. Wiech and J. C. Fuggle,
Core-hole effects in the x-ray-absorption spectra of transition-metal
silicides,
Phys. Rev. B 41, 11899-11910 (1990).
K. C. Mishra, P. C. Schmidt, K. H. Johnson, B. G. DeBoer, J. K. Berkowitz,
and E. A. Dale,
Bands versus bonds in electronic-structure theory of metal oxides:
Application to luminescence of copper in zinc oxide,
Phys. Rev. B 42, 1423-1430 (1990).
R. Coehoorn, K. H. J. Buschow, M. W. Dirken, and R. C. Thiel,
Valence-electron contributions to the electric-field gradient in hcp
metals and at Gd nuclei in intermetallic compounds with the
ThCr2Si2 structure,
Phys. Rev. B 42, 4645-4655 (1990).
V. L. Moruzzi and P. M. Marcus,
Magnetovolume transition in ordered Ni3Al,
Phys. Rev. B 42, 5539-5543 (1990).
V. L. Moruzzi and P. M. Marcus,
Antiferromagnetism in 3d transition metals,
Phys. Rev. B 42, 8361-8366 (1990).
V. L. Moruzzi and P. M. Marcus,
Antiferromagnetism in 4d transition metals,
Phys. Rev. B 42, 10322-10328 (1990).
R. Eppenga,
Ab initio band-structure calculation of the semiconductor
β-FeSi2,
J. Appl. Phys. 68, 3027-3031 (1990).
L. Guangwei, W. Dingsheng, J. Qinghua, and D. Datong,
Structural phase transition of NaH and LiH under high pressure,
Phys. Lett. A 143, 473-476 (1990).
G. E. Grechnev, J. Kübler and I. V. Svechkarev,
Itinerant Magnetism and Electronic Properties of FeGe2,
J. Phys.: Cond. Matt. 3, 7199-7208 (1991).
C. Sommers, S. Doniach and C. Fu,
A new approach to a nonlocal density functional for the calculation of
electron correlation energies,
Physica B 172, 27-30 (1991).
R. A. de Groot,
Half-metallic magnetism in the 1990s,
Physica B 172, 45-50 (1991).
H. Köhler, J. Sticht and J. Kübler,
Spin-Waves and Heisenberg-Exchange Constants for α-Iron,
Physica B 172, 79-84 (1991).
R. Coehoorn,
First principles band structure calculations for rare earth-transition
metal compounds: magnetization, hyperfine parameters and
magnetocrystalline anisotropy,
J. Magn. Magn. Mat. 99, 55-70 (1991).
C. Ambrosch-Draxl and K. Schwarz,
Local-spin-density calculations of antiferromagnetic
YBa2Cu3O6 and
La2CuO4,
Solid State Commun. 77, 45-48 (1991).
S. Matar, P. Mohn, G. Demazeau and K. Schwarz,
The electronic and magnetic properties of nickel iron nitride
(NiFe3N),
J. Magn. Magn. Mat. 101, 251-252 (1991).
B. Siberchicot and S. Matar,
Lattice spacing dependence of the magnetisation of the nitride
Mn4N,
J. Magn. Magn. Mat. 101, 419-420 (1991).
P. M. Oppeneer, J. Sticht and F. Herman,
Theory of the magneto-optical properties of transition metals and
rare-earth compounds,
J. Magn. Soc. Jpn. 15 (S1), 73-78 (1991).
F. Herman, J. Sticht and M. van Schilfgaarde,
Spin-polarized band structure of magnetically coupled multilayers,
J. Appl. Phys. 69, 4783-4785 (1991).
V. L. Moruzzi and P. M. Marcus,
Magnetic and metal-insulator transitions in metallic hydrogen,
Phys. Rev. B 43, 825-832 (1991).
S. Takizawa, S. Blügel, K. Terakura, and T. Oguchi,
Theoretical study of the structural stability of CuPd and CuPt alloys:
Pressure-induced phase transition of CuPt alloy,
Phys. Rev. B 43, 947-955 (1991).
P. Mohn, K. Schwarz and D. Wagner,
Magnetoelastic anomalies in Fe-Ni Invar alloys,
Phys. Rev. B 43, 3318-3324 (1991).
A. E. Carlsson,
Relative stability of the Al12W structure in
Al-transition-metal compounds,
Phys. Rev. B 43, 12176-12186 (1991).
K. C. Mishra, K. H. Johnson, P. C. Schmidt, B. G. DeBoer, J. Olsen,
and E. A. Dale,
Bands versus bonds in sulfides: Theoretical investigation of the
luminescence of copper in zinc sulfide,
Phys. Rev. B 43, 14188-14195 (1991).
S. Matar, P. Mohn and G. Demazeau,
Pressure dependence of the magnetisation of NiFe3N,
High Pressure Research 8, 455 (1991).
J. M. Sanchez, J. P. Stark, and V. L. Moruzzi,
First-principles calculation of the Ag-Cu phase diagram,
Phys. Rev. B 44, 5411-5418 (1991).
P. J. W. Weijs, H. van Leuken, R. A. de Groot, J. C. Fuggle, S. Reiter,
G. Wiech and K. H. J. Buschow,
X-ray-emission studies of chemical bonding in transition-metal
silicides,
Phys. Rev. B 44, 8195-8203 (1991).
M. P. C. M. Krijn and R. Eppenga,
First-principles electronic structure and optical properties of
CrSi2,
Phys. Rev. B 44, 9042-9044 (1991).
R. Coehoorn,
Period of oscillatory exchange interactions in Co/Cu and Fe/Cu
multilayer systems,
Phys. Rev. B 44, 9331-9337 (1991).
K. Masuda-Jindo and K. Terakura,
Design of high elastic modulus alloy using first principles electronic
theory,
in:
Alloy Phase Stability and Design Symposium,
edited by G. M. Stocks, D. P. Pope, and A. F. Giamei,
Mat. Res. Soc. Symp. Proc. 454, 271-276 (1991).
A. E. Carlsson and P. J. Meschter,
Energetics of C11b, C40, C54, and C49 structures in transition-metal
disilicides,
J. Mater. Res. 6, 1512-1517, (1991).
J. Kübler and V. Eyert,
Electronic structure calculations,
in:
Electronic and Magnetic Properties of Metals and Ceramics,
edited by K. H. J. Buschow
(VCH Verlagsgesellschaft, Weinheim, 1992), pp. 1-145;
Volume 3A of
Materials Science and Technology - A Comprehensive Treatment,
edited by R. W. Cahn, P. Haasen and E. J. Kramer
(VCH Verlagsgesellschaft, Weinheim, 1991-1996).
P. C. Schmidt, D. Stahl, B. Eisenmann, R. Kniep, V. Eyert, and
J. Kübler,
Electronic structure of the layered compounds K[SnSb], K[SnAs] and
Sr[Sn2As2],
J. Solid State Chem. 97, 93-104 (1992).
S. Matar, G. Demazeau, J. Sticht, V. Eyert and J. Kübler,
Etude de la structure électronique et magnétique de
CrO2,
J. Phys. I France 2, 315-328 (1992);
J. Phys. I France 4, 1259 (1994).
N. Jansen, H. Spiering, P. Gütlich, D. Stahl, R. Kniep, V. Eyert,
J. Kübler and P. C. Schmidt,
Mößbauer-Spektroskopie und Elektronenstrukturberechnungen an
Nitridoferraten (III): Li3[FeN2] und
Ba3[FeN3],
Angew. Chem. 104, 1632-1634 (1992);
Mößbauer spectroscopy and electronic structure calculations on
nitridoferrates (III): Li3[FeN2] und
Ba3[FeN3],
Angew. Chem. Int. Ed. Engl. 31, 1624 (1992).
F. Herman, J. Sticht and M. van Schilfgaarde,
Long and short range oscillatory exchange coupling in Fe/Cu and
Co/Cu magnetic multilayers,
Mat. Res. Soc. Symp. Proc. 231, 195-202 (1992).
S. Matar,
The magnetic properties of interstitial iron nitride:
Fe8N,
Z. Physik B 87, 91-96 (1992).
J. Sticht and J. Kübler,
Calculated electronic and magnetic structure of
UNi2Al3 and UPd2Al3,
Z. Physik B 87, 299-304 (1992).
M. Penicaud, B. Siberchicot, C.B. Sommers and J. Kübler,
Calculated Electronic Band Structure and Magnetic Moments of
Ferrites,
J. Magn. Magn. Mat. 103, 212-220 (1992).
M. Uhl, L. M. Sandratskii and J. Kübler,
Electronic and magnetic states of γ-Fe,
J. Magn. Magn. Mat. 103, 314-324 (1992).
P. Mohn and K. Schwarz,
Spin fluctuations in the strongly enhanced Pauli paramagnets
YCo2 and Pd,
J. Magn. Magn. Mat. 104-107, 685 (1992).
T. Maurer, J. Sticht, P. M. Oppeneer, F. Herman and J. Kübler,
Theory of the magneto-optical Kerr effect of Fe, Ni and some Fe-based
alloys,
J. Magn. Magn. Mat. 104-107, 1029 (1992).
S. Matar, P. Mohn and J. Kübler,
Magnetovolume effects in platinum iron nitride
(PtFe3N),
J. Magn. Magn. Mat. 104-107, 1927-1928 (1992).
S. Matar, B. Siberchicot, M. Penicaud and G. Demazeau,
The electronic and magnetic properties of Fe3N,
J. Phys. I France 2, 1819-1831 (1992).
V. L. Moruzzi and P. M. Marcus,
Total energies and magnetic moments in Fe, V, and ordered FeV,
Phys. Rev. B 45, 2934-2938 (1992).
M. Grioni, J. F. van Acker, M. T. Czyzyk, and J. C. Fuggle,
Unoccupied electronic structure and core-hole effects in the
x-ray-absorption spectra of Cu2O,
Phys. Rev. B 45, 3309-3318 (1992).
P. Mohn, K Schwarz, S. Matar and G. Demazeau,
Calculated electronic and magnetic structure of the nitrides
NiFe3N and PdFe3N,
Phys. Rev. B 45, 4000-4007 (1992).
H. van Leuken, A. Lodder and R. A. de Groot,
Ab initio electronic-structure calculations on the Au/Ag multilayer
system and Au epitaxy on the Ag(110) surface,
Phys. Rev. B 45, 4469-4478 (1992).
J. H. Wijngaard, C. Haas and R. A. de Groot,
Ferrimagnetic-antiferromagnetic phase transition in
Mn2-xCrxSb: Electronic structure and electrical
and magnetic properties,
Phys. Rev. B 45, 5395-5405 (1992).
K. C. Mishra, J. K. Berkowitz, K. H. Johnson, and P. C. Schmidt,
Electronic structure and optical properties of europium-activated
yttrium oxide phosphor,
Phys. Rev. B 45, 10902-10906 (1992).
P. M. Oppeneer, T. Maurer, J. Sticht and J. Kübler,
Ab initio Calculated Magneto-Optical Kerr Effect of Ferromagnetic
Metals: Fe and Ni,
Phys. Rev. B 45, 10924-10933 (1992).
V. L. Moruzzi and P. M. Marcus,
Antiferromagnetic-ferromagnetic transition in FeRh,
Phys. Rev. B 46, 2864-2873 (1992).
V. L. Moruzzi and P. M. Marcus,
Antiferromagnetic ground state of bcc chromium,
Phys. Rev. B 46, 3171-3174 (1992).
M. T. Czyzyk, R. Potze, and G. A. Sawatzky,
Band-theory description of high-energy spectroscopy and the electronic
structure of LiCoO2,
Phys. Rev. B 46, 3729-3735 (1992).
K. C. Hass and A. E. Carlsson,
Band structures of nonmagnetic transition-metal oxides: PdO and
PtO,
Phys. Rev. B 46, 4246-4249 (1992).
A. R. H. F. Ettema, R. A. de Groot, C. Haas and T. S. Turner,
Electronic structure of SnS deduced from photoelectron spectra and
band-structure calculations,
Phys. Rev. B 46, 7363-7373 (1992).
L. P. Nedelmann, K. C. Mishra, J. Sticht and P. C. Schmidt,
Theoretical investigation on the luminescence transition probabilities
in the Phosphor ZnO:Cu,
Ber. Bunsenges. Phys. Chem. 96, 1765-1770 (1992).
P.M. Oppeneer, J. Sticht, T. Maurer and J. Kübler,
Ab initio investigation of microscopic enhancement factors in tuning
the magneto-optic Kerr effect,
Z. Physik B 88, 309-315 (1992).
R. Xu, R. A. de Groot and W. van der Lugt,
The electrical resistivities of liquid Pd-Bi alloys and the band
structure of crystalline β-PdBi2 and PdBi,
J. Phys.: Cond. Matt. 4, 2389-2395 (1992).
L. M. Sandratskii and J. Kübler,
Static non-uniform magnetic susceptibility of selected transition
metals,
J. Phys.: Cond. Matt. 4, 6927-6942 (1992).
L. M. Sandratskii, J. Kübler and E. Kisker,
Temperature variation of the electron density of states in bcc
iron,
Solid State Commun. 83, 559-562 (1992).
N. Vast, B. Siberchicot and P. G. Zerah,
First-principle calculation of the magnetocrystalline anisotropy
energy of the pnictide MnSb,
J. Phys.: Cond. Matt. 4, 10469-10478 (1992).
C. Hellwig, K. Girgis, R. Coehoorn, K. H. J. Buschow, P. Fischer and
J. Schefer,
Crystal and magnetic structure of the permanent magnetic material
Ho2Fe14,
J. Alloys Comp. 184, 161-173 (1992).
D. Reefman, F. J. M. Benschop, H. B. Brom, R. A. de Groot and
J. M. van Ruitenbeck,
Electronic structure and properties of the superconductor
Pb2SrxLa2-xCu2O6+δ,
Physica C 201, 119-125 (1992).
D. Andriamandroso, S. Matar, G. Demazeau and L. Fournes,
Morphological and magnetic properties of Ru, Os and Ir-substituted
Fe4N,
I.E.E.E. Trans. Magn. 29, 2 (1993).
S. Darracq, S. Matar and G. Demazeau,
Correlations between the structural distorsion of LaCuO3
lattice and the resulting physical properties,
Solid State Commun. 85, 961 (1993).
B. Karaoglu and S. M. M. Rahman,
On the phase stability of alkali metals under external pressure,
in: Physics of Transition Metals,
edited by P. M. Oppeneer and J. Kübler
(World Scientific Publishing, Singapore, 1993), pp. 305-308.
H. Braendle, D. Weller, J. C. Scott, J. Sticht, P. M. Oppeneer and
G. Güntherodt,
Electronic structure of CrO2: New Experiments and
Theory,
in: Physics of Transition Metals,
edited by P. M. Oppeneer and J. Kübler
(World Scientific Publishing, Singapore, 1993), pp. 345-348.
F. Herman, M. van Schilfgaarde and J. Sticht,
Theories of long range oscillatory exchange coupling in magnetic
multilayers,
in: Physics of Transition Metals,
edited by P. M. Oppeneer and J. Kübler
(World Scientific Publishing, Singapore, 1993), pp. 425-433.
J. Kübler, A. E. Kumm, H. Overhof, P. Schwalbach, M. Hartick,
E. Kankeleit, B. Keck, L. Wende, R. Sielemann,,
Isomer-shift of interstitial and substitutional iron in Silicon
and Germanium,
Z. Physik B 92, 155-162 (1993).
S. Matar, L. Fournes, S. Cherubin-Jeannette and G. Demazeau,
Electronic and magnetic properties of Co-substituted
Fe4N,
Eur. J. Solid State Inorg. Chem. 30, 871 (1993).
S. Matar and P. Mohn,
Electronic and magnetic properties of Fe2N and FeN; trends
of the magnetism of the Fe-N system,
Active and Passive Electronic Components 15, 89 (1993).
E. Hoffmann, H. Herper, P. Entel, S. G. Mishra, P. Mohn and K. Schwarz,
Microscopic theory of the martensitic transition in
Fe1-xNix,
Phys. Rev. B 47, 5589-5596 (1993).
L. M. Sandratskii, J. Kübler,
Local magnetic moments in bcc Co,
Phys. Rev. B 47, 5854-5860 (1993).
V. L. Moruzzi and P. M. Marcus,
Magnetic structure of ordered FeAl and FeV,
Phys. Rev. B 47, 7878-7884 (1993).
P. Entel, E. Hoffmann, P. Mohn, K. Schwarz and V. L. Moruzzi,
First-principles calculations of the instability leading to the
Invar effect,
Phys. Rev. B 47, 8706-8720 (1993).
F. M. F. de Groot, J. Faber, J. J. M. Michiels, M. T. Czyzyk, M. Abbate,
and J. C. Fuggle,
Oxygen 1s x-ray absorption of tetravalent titanium oxides: A comparison
with single-particle calculations,
Phys. Rev. B 48, 2074-2080 (1993).
V. L. Moruzzi and P. M. Marcus,
Trends in bulk moduli from first-principles total-energy
calculations,
Phys. Rev. B 48, 7665-7667 (1993).
L. M. Sandratskii, J. Kübler,
Local magnetic moments of conduction electrons in Gadolinium,
Europhys. Lett. 23, 661-666 (1993).
J. Sticht, F. Herman and J. Kübler,
Ab-initio band structure calculations for magnetic multilayers,
Int. J. Mod. Phys. B 7, 456-459 (1993).
P. Mohn and K. Schwarz,
Itinerant magnetism in solids,
Int. J. Mod. Phys. B 7, 579-584 (1993).
V.L. Sliwko, P. Blaha, P. Mohn and K. Schwarz,
Magnetic phases of body centered cubic manganese,
Int. J. Mod. Phys. B 7, 614-617 (1993).
E. Hoffmann, H. Herper, P. Entel, P. Mohn and K. Schwarz,
Microscopic theory of martensitic transformation in
Fe1-xNix,
Int. J. Mod. Phys. B 7, 679-682 (1993).
S. Matar, J. Teichmann and P. Mohn,
Magnetovolume effects in Fe3Pt,
Int. J. Mod. Phys. B 7, 691-694 (1993).
B. Siberchicot, N. Vast and S. Matar,
Band structure calculation of the magnetocrystalline anisotropy energy
of Fe3N,
Int. J. Mod. Phys. B 7, 741-744 (1993).
M. Uhl, L. M. Sandratskii and J. Kübler,
Itinerant-electron antiferromagnetism in ThMn2,
Int. J. Mod. Phys. B 7, 1027-1030 (1993).
D. Weller, J. Sticht, G. R. Harp, R. F. C. Farrow, R. F. Marks and
H. Braendle,
Magneto-optical spectra of CoPt3: Experiments and first
principle calculations,
in:
Magnetic Ultrathin Films: Multilayers and Surfaces, Interfaces and Characterization,
edited by B. T. Jonker, S. A. Chambers, R. F. C. Farrow, C. Chappert,
R. Clarke, W. J. M. de Jonge, T. Egami, P. Grünberg, K. M. Krishnan,
E. E. Marinero, C. Rau, and S. Tsnunashima,
Mat. Res. Soc. Symp. Proc. 313, 501 (1993).
S. M. M. Rahman and B. Karaoglu,
On the stability of random and intermetallic phases of LiAl
alloys,
J. Phys.: Cond. Matt. 5, 851-860 (1993).
V. Eyert and K.-H. Höck,
Electronic structure, itinerant magnetism and orbital ordering in
K2NiF4-type compounds,
J. Phys.: Cond. Matt. 5, 2987-3002 (1993).
J. P. Dekker, J. van Ek, A. Lodder and J. N. Huiberts,
The gap in YH3 and its lattice structure,
J. Phys.: Cond. Matt. 5, 4805-4816 (1993).
P. Mohn and K. Schwarz,
Supercell calculations for transition metal impurities in
palladium,
J. Phys.: Cond. Matt. 5, 5099-5112 (1993).
A. Pösinger, M. Reissner, W. Steiner, P. Blaha, P. Mohn and
K. Schwarz,
Local susceptibilities in the paramagnetic regime of
Y(Fe,Al)2,
J. Phys.: Cond. Matt. 5, 7277-7288 (1993).
R. Xu, R. A. de Groot and W. van der Lugt,
Resistivities and band structures of alkaline-earth-pnictide
systems,
J. Phys.: Cond. Matt. 5, 7551-7562 (1993).
J. Kübler, M. Uhl and L. M. Sandratskii,
Itinerant electron antiferromagnetism in ThMn2,
Physica B 186, 863 (1993).
B. Siberchicot,
Electronic and magnetic properties of copper-containing chromium
sulfospinel: a first-principles study,
I.E.E.E. Trans. Magn. 29, 3249-3251 (1993).
P. Mohn, E. Supanetz and K. Schwarz,
Electronic structure and spin fluctuations in the fcc Fe-Pd
system,
Australian J. Phys. 46, 651 (1993).
W. Borgiel and J. Deniszczyk,
Scalar relativistic spin polarized electronic structure of ferromagnetic
fcc GdAl2,
Acta Phys. Polon. A 84, 1071-1083 (1993).
K. C. Mishra, K. H. Johnson and P. C. Schmidt,
A comparative study of electronic structure of alkaline earth sulfides as
hosts for phosphors,
Mat. Science Eng. B 18, 214-219 (1993).
K. C. Mishra, K. H. Johnson and P. C. Schmidt,
A comparative study of the electronic structures of titanium dioxide and
strontium titanate,
J. Phys. Chem. Solids 54, 237-242 (1993).
I. Osterloh, P. M. Oppeneer, J. Sticht and J. Kübler,
A theoretical study of the magneto-optical Kerr effect in
FeX (X = Co, Ni, Pd, Pt),
J. Phys.: Cond. Matt. 6, 285-292 (1994).
J. S. Lord, J. G. M. Armitage, P. C. Riedi, S. F. Matar and G. Demazeau,
The volume dependence of the magnetization and NMR of Fe4N and
Mn4N,
J. Phys.: Cond. Matt. 6, 1779-1790 (1994).
B. Kirchner, W. Weber and J. Voitlander,
A calculation of the temperature-dependent susceptibility of Pd and
dilute Pd1-xAgx and PdHx alloys,
J. Phys.: Cond. Matt. 6, 2603-2618 (1994).
S. Matar, V. Eyert, J. Sticht, J. Kübler and G. Demazeau,
Band theoretical investigation of substituted CrO2 within the
local density approximation,
J. Phys. I France 4, 1199-1215 (1994).
S. Matar, G. Demazeau, P. Mohn, V. Eyert and S. Najm,
Band theoretical investigation of the magnetic structure of the
perovskite system SrFeO3,
Eur. J. Solid State Inorg. Chem. 31, 615-629 (1994).
D. Weller, G. R. Harp, R. F. C. Farrow, A. Cebollada and J. Sticht,
Orientation dependence of the polar Kerr effect in fcc and hcp
Co,
Phys. Rev. Lett. 72, 2097-2100 (1994).
D. Stoeffler, K. Ounadjela, J. Sticht and F. Gautier,
Magnetic polarization of the Pd spacer and interlayer magnetic couplings
in Fe/Pd (001) superlattices: First principle calculations,
Phys. Rev. B 49, 299-309 (1994).
C. Fu, M. P. C. M. Krijn, and S. Doniach,
Electronic structure and optical properties of FeSi, a strongly
correlated insulator,
Phys. Rev. B 49, 2219-2222 (1994).
K. Kuriyama, T. Kato, and T. Tanaka,
Optical band gap of the filled tetrahedral semiconductor LiZnN,
Phys. Rev. B 49, 4511-4513 (1994).
M. Abbate, R. Potze, G. A. Sawatzky, and A. Fujimori,
Band-structure and cluster-model calculations of LaCoO3 in
the low-spin phase,
Phys. Rev. B 49, 7210-7218 (1994).
K. Lawniczak-Jablonska, J. Inoue, T. Tohyama, and M. T. Czyzyk,
Correlation effects in x-ray spectra of Ni and Ni in
Ni3Mo,
Phys. Rev. B 49, 14165-14171 (1994).
M. Uhl, L. M. Sandratskii and J. Kübler,
Spin fluctuations in γ-Fe and in Fe3Pt Invar from
local-density-functional calculations,
Phys. Rev. B 50, 291-301 (1994).
A. Cebollada, D. Weller, J. Sticht, G. R. Harp, R. F. C. Farrow,
R. F. Marks, R. Savoy and J. C. Scott,
Enhanced magneto-optical Kerr effect in spontaneously order FePt alloys:
Quantitative agreement between theory and experiment,
Phys. Rev. B 50, 3419-3422 (1994).
G. Demazeau, B. Siberchicot, S. Matar, C. Gayet and A. Largeteau,
A new ferromagnetic oxide La2MnIrO5: synthesis,
characterization and calculation of its electronic structure,
J. Appl. Phys. 75, 8 (1994).
D. Stoeffler, K. Ounadejela, J. Sticht and F. Gautier,
Ab initio study of the interlayer magnetic couplings in Fe/Pd (001)
superlattices and of the polarization induced in Fe and Pd layers,
J. Appl. Phys. 75, 6467-6469 (1994).
J. Kübler, L. M. Sandratskii and M. Uhl,
Magnetic Structures of Itinerant Electron Systems,
J. Appl. Phys. 75, 7033 (1994).
J. Kübler, L. M. Sandratskii and M. Uhl,
Theory for itinerant electrons in noncollinear and incommensurate
structured magnets,
J. Appl. Phys. 76, 6694-6699 (1994).
A. Mavromaras, S. Matar, B. Siberchicot and G. Demazeau,
Investigation of the magnetic structure of CrN,
J. Magn. Magn. Mat. 134, 34 (1994).
S. Matar, B. Chevalier and J. Etourneau,
Band theoretical investigation within the local density approximation
of the ferromagnetic silicides: UFe10Si2,
UCo10Si2 and YFe10Si2,
J. Magn. Magn. Mat. 137, 293-304 (1994).
S. Matar, V. Gonnet and G. Demazeau,
Structure électronique du nitrure de bore cubique dans
l'approximation de la densité électronique locale,
J. Phys. I France 4, 335 (1994).
L. M. Sandratskii and J. Kübler,
Inferred physical properties of UTO2SiO2,
(T = Rn, Rh, Pd) from spin-density functional calculations,
Solid State Commun. 91, 183-186 (1994).
L. M. Sandratskii and J. Kübler,
Magnetism of UT2Si2, (T = C, Mn, Fe, Co, Ni,
Cu, Rn, Rh, Pd, Os) from spin-density functional calculations,
Phys. Rev. B 50, 9258-9264 (1994).
L. M. Sandratskii, J. Kübler, P. Zahn and I. Mertig,
Electronic structure, magnetic and Fermi-surface properties of
UPd2Al3,
Phys. Rev. B 50, 15834-15843 (1994).
V. Sliwko, P. Mohn and K. Schwarz,
The electronic and magnetic structures of α- and
β-manganese,
J. Phys.: Cond. Matt. 6, 6557-6564 (1994).
D. Weller, G. R. Harper, R. F. C. Farrow, A. Carl and J. Sticht,
Magneto-optical spectroscopy as a structural and chemical order
sensitive probe,
SPIE (epitaxial growth Process) 2140, 86 (1994).
A. Pösinger, J. Bogner, W. Steiner, P. Mohn, K. Schwarz, S. Matar, G.
Demazeau, G. Gritzner and K. Bernhard,
High field Mößbauer investigations of FexN
(x=3,4),
Hyperfine Interactions 94, 2093 (1994).
L. Benco,
Interaction of octahedral bonds in transition metal carbides and
nitrides,
J. Solid State Chem. 111, 440-442 (1994).
V. Eyert, K.-H. Höck and P. S. Riseborough,
The electronic structure of La2BaCuO5:
A magnetic insulator,
Europhys. Lett. 31, 385-391 (1995).
J. Bogner, A. Pösinger, M. Reissner, W. Steiner, P. Mohn, K. Schwarz,
S. Matar and G. Demazeau,
High field Mößbauer spectroscopy on Mn-substituted
Fe3N,
J. Magn. Magn. Mat. 140-144, 117 (1995).
G. Demazeau, J. P. Sanchez, J. H. Choy, S. F. Matar, V. Eyert,
J. Kübler and F. Okino,
Cr1-xIrxO2 (0 < x < 0.3),
a ferromagnetic material with high coercivity,
J. Magn. Magn. Mat. 140-144, 165-166 (1995).
S. Matar, P. Mohn and G. Demazeau,
Calculated magnetic properties of SrFeO3,
J. Magn. Magn. Mat. 140-144, 169 (1995).
P. Mohn, P. Blaha and K. Schwarz,
Magnetism in the Heusler alloys: Co2TiSn and
Co2TiAl,
J. Magn. Magn. Mat. 140-144, 183 (1995).
M. Uhl, L. M. Sandratskii and J. Kübler,
Noncollinear Spin Fluctuations in Fe3Pt Invar,
J. Magn. Magn. Mat. 140-144, 225 (1995).
E. Hoffmann, P. Entel, K. Schwarz and P. Mohn,
First principles description of magnetovolume instabilities in
intermetallic compounds,
J. Magn. Magn. Mat. 140-144, 237 (1995).
D. Stoeffler and F. Gautier,
Interlayer magnetic couplings in Co/Ru(0001) superlattices: a theoretical
investigation of the role of stepped interfaces,
J. Magn. Magn. Mat. 140-144, 529-530 (1995).
S. Matar, B. Chevalier, F. Mirambet and J. Etourneau,
Orbital magnetism in URhSn,
J. Magn. Magn. Mat. 140-144, 1389-1390 (1995).
L. M. Sandratskii and J. Kübler,
Spin-density functional theory of the magnetism of
UT2Si2 compounds ,
J. Magn. Magn. Mat. 140-144, 1397 (1995).
J. Kübler,
Calculated magnetooptical properties of metallic compounds,
J. Phys. Chem. Sol. 56, 1529-1533 (1995).
S. Matar,
The calculated electronic and magnetic properties of
U2T2Sn (T = Fe, Co, Ni),
J. Magn. Magn. Mat. 151, 263 (1995).
S. Matar and J. Etourneau,
Investigation of the electronic properties of carbon-containing
TiAl,
J. Alloys Comp. 233, 112 (1995).
B. Rellinghaus, J. Kästner, T. Schneider, E. F. Wassermann and
P. Mohn,
Thermodynamic analysis of Fe72Pt28 Invar,
Phys. Rev. B 51, 2983-2993 (1995).
E. E. Fullerton, D. Stoeffler, K. Ounadjela, B. Heinrich, Z. Celinski,
and J. A. C. Bland,
Structure and magnetism of epitaxially strained Pd(001) films on
Fe(001): Experiment and theory,
Phys. Rev. B 51, 6364-6378 (1995).
H. van Leuken and R. A. de Groot,
Electronic structure of the chromium dioxide (001) surface,
Phys. Rev. B 51, 7176-7178 (1995).
K. C. Mishra, K. H. Johnson and P. C. Schmidt,
Electronic structure of antimony-doped tin oxide,
Phys. Rev. B 51, 13972-13976 (1995).
H. van Leuken and R. A. de Groot,
Half-metallic antiferromagnets,
Phys. Rev. Lett. 74, 1171-1173 (1995).
C. M. Fang, A. R. H. F. Ettema, C. Haas, G. A. Wiegers, H. van Leuken
and R. A. de Groot,
Electronic structure of the misfit-layer compound
(SnS)1.17NbS2 deduced from band-structure
calculations and photoelectron spectra,
Phys. Rev. B 52, 2336-2347 (1995).
V. L. Moruzzi, P. M. Marcus, and S. L. Qiu,
Oscillatory magnetism in compounds of iron with 4d metals,
Phys. Rev. B 52, 3448-3452 (1995).
T. Kraft, P. M. Oppeneer, V. N. Antonov, and H. Eschrig,
Relativistic calculations of the magneto-optical Kerr spectra in
(001) and (111) US, USe, and UTe,
Phys. Rev. B 52, 3561-3570 (1995).
P. M. Oppeneer, T. Kraft, and H. Eschrig,
Anisotropic magneto-optical Kerr effect of hcp and fcc Co from
first principles,
Phys. Rev. B 52, 3577-3580 (1995).
D. P. van der Werf, H. van Leuken and R. A. de Groot,
Electric-field-gradient calculations on cadmium in cadmium-helium
vacancy clusters in tungsten,
Phys. Rev. B 52, 3909-3916 (1995).
H. J. Terpstra, R. A. de Groot and C. Haas,
Electronic structure of the lead monoxides: Band-structure calculations
and photoelectron spectra,
Phys. Rev. B 52, 11690-11697 (1995).
M. Heinemann, H. J. Terpstra, C. Haas and R. A. de Groot,
Electronic structure of β-PbO2 and its relation with
BaPbO3,
Phys. Rev. B 52, 11740-11743 (1995).
G. Hilgers, M. Potthoff, N. Müller, U. Heinzmann, L. Haunert,
J. Braun, and G. Borstel,
Necessity of self-energy corrections in LEED theory for Xe(111):
Comparison between theoretical and experimental spin-polarized LEED
data,
Phys. Rev. B 52, 14859-14867 (1995).
L. M. Sandratskii and J. Kübler,
Magnetic structures of uranium compounds: Effects of relativity and
symmetry,
Phys. Rev. Lett. 75, 946-949 (1995).
M. Uhl and B. Siberchicot,
A First-Principles Study of Exchange Integrals in Magnetite,
J. Phys.: Cond. Matt. 7, 4227 (1995).
T. Yamamoto and H. Katayama-Yoshida,
Influence of Intrinsic Defects on the Electronic Structure of
Non-stoichometric CuInS2 Chalcopyrite Semiconductors,
Mat. Sci. Forum 196-201, 1667-1672 (1995).
T. Yamamoto and H. Katayama-Yoshida,
Physics and Control of Conduction Type in CuInS2 with Defect
Chalcopyrite Structure,
Jpn. J. Appl. Phys. 34, L1584-L1587 (1995).
T. Yamamoto and H. Katayama-Yoshida,
The Electronic Structure of Non-stoichometric CuInS2 and
the Study of Defect Levels of CuInS2 with Chalcopyrite
Structure,
Cryst. Res. Techn. 31, 97-100 (1995).
E. Hoffmann, P. Entel, E. Wassermann, K. Schwarz and P. Mohn,
Electronic structure and magneto-volume instabilities of the
hexagonal Laves phase compounds Fe2Ti,
J. Phys. France, Suppl. 5, C2 117-122 (1995).
M. Schroeter, E. Hoffmann, M. S. Yang, P. Entel, H. Akai and A. Altrogge,
Binding surfaces and structural phase transformations,
J. Phys. IV France 5, C8 273-278 (1995).
V. Eyert,
A comparative study on methods for convergence acceleration of
iterative vector sequences,
J. Comput. Phys. 124, 271-285 (1996).
H. van Leuken, G. A. de Wijs, W. van der Lugt and R. A. de Groot,
Electronic structure of Li12Si7,
Phys. Rev. B 53, 10599-10604 (1996).
M.-A. Perrin and E. Wimmer,
Color of pure and alkali-doped cerium sulfide: A local-density-functional
study,
Phys. Rev. B 54, 2428-2435 (1996).
R. Claessen, R. O. Anderson, G.-H. Gweon, J. W. Allen, W. P. Ellis,
C. Janowitz, C. G. Olson, Z. X. Shen, V. Eyert, M. Skibowski,
K. Friemelt, E. Bucher and S. Hüfner,
Complete band structure determination of the quasi-twodimensional
Fermi liquid reference compound TiTe2,
Phys. Rev. B 54, 2453-2465 (1996).
P. M. Marcus, V. L. Moruzzi and S. L. Qiu,
Type-II antiferromagnetism in compounds of iron with 4d metals,
Phys. Rev. B 54, 11933-11935 (1996).
K. Knöpfle, A. Mavromaras, L. M. Sandratskii and J. Kübler,
The Fermi surface of UPd2Al3,
J. Phys.: Cond. Matt. 8, 901-909 (1996).
L. M. Sandratskii, M. Uhl and J. Kübler,
Band theory for electronic and magnetic properties of
α-Fe2O3,
J. Phys.: Cond. Matt. 8, 983-989 (1996).
J. Köhler and J. Kübler,
Calculated magneto-optical properties of pure and doped MnBi,
J. Phys.: Cond. Matt. 8, 8681-8694 (1996).
S. Matar, A. Villesuzanne and M. Uhl,
The electronic and magnetic structures of stoichiometric
SrCoO3: ASW calculations,
J. Mat. Chem. 6, 1785 (1996).
L. M. Sandratskii and J. Kübler,
First-principle LSDF study of weak ferromagnetism in
Fe2O3,
Europhys. Lett. 33, 447-452 (1996).
L. M. Sandratskii and J. Kübler,
Noncollinear Magnetic Order and Electronic Properties of
U2Pd2Sn and U3P4,
Physica B 217, 167-180 (1996).
L. M. Sandratskii and J. Kübler,
The role of orbital polarization in weak ferromagnetism,
Phys. Rev. Lett. 76, 4963-4966 (1996).
M. Uhl and J. Kübler,
Exchange-coupled spin-fluctuation theory: Application to Fe, Co and
Ni,
Phys. Rev. Lett. 77, 334-337 (1996).
T. Yamamoto and H. Katayama-Yoshida,
Electronic Structures and Effects of S Substitutions in
CuIn(S0.875X0.125)2
(X=O, N, P, C, Si or B),
Jpn. J. Appl. Phys. 35, L370-L373 (1996).
T. Yamamoto and H. Katayama-Yoshida,
P-type Doping of the Group V Elements in CuInS2,
Jpn. J. Appl. Phys. 35, L1562-L1565 (1996).
T. Yamamoto and H. Katayama-Yoshida,
Electronic structures of p-type doped CuInS2,
Thin Films for Photovoltaic and Related Device Applications,
edited by D. Ginley, A. Catalano, H. W. Schock, C. Eberspacher,
T. M. Peterson, and T. Wada,
Mat. Res. Soc. Symp. Proc. 426, 201-206 (1996).
H. Martinez, S. Matar, C. Auriel, M. Loudet and G. Pfister-Guillouzo,
Electronic structure of intercalated metal disulfides
(Ag1/3TiS2 and Fe1/3TiS2)
studied by XPS and theoretical calculations,
J. Alloys Comp. 245, 30 (1996).
L. M. Sandratskii and J. Kübler,
Noncollinear magnetism: Effects of Symmetry and Relativity,
Mod. Phys. Lett. B 10, 189 (1996).
B. Siberchicot, S. Jobic, V. Carteaux and P. Gressier,
Band structure calculations of ferromagnetic chromium tellurides
CrSiTe3 and CrGeTe3,
J. Phys. Chem. 100, 5863-5867 (1996).
J. Bogner, P. Mohn, W. Steiner, M. Reissner, K. Schwarz, S. Matar and
G. Demazeau,
Mößbauer investigations of the anti-perovskites
NiFe3N and PtFe3N,
Nuovo Cimento, 50, 239 (1996).
B. Siberchicot, T. Mallah and M. Verdaguer,
Theoretical study of high-TC molcular-based cyanide
magnets,
J. Magn. Magn. Mat. 157-158, 417-418 (1996).
R. Spolenak, E. Bauer, H. Müller, H, Kirchmayr, P. Blaha, P. Mohn
and K. Schwarz,
(Fe,Mn)Si: transitions from a magnetic to a nonmagnetic state and
from metallic to semiconducting behaviour,
J. Magn. Magn. Mat. 157-158, 715 (1996).
P. Mohn and K. Schwarz,
Quasi two-dimensional magnetism in MnGaGe,
J. Magn. Magn. Mat. 157-158, 721 (1996).
C. Sommers and P. M. Levy,
Quantum Well States in Metallic Superlattices,
J. Phys. I France 6, 1461-1467 (1996).
C. M. Fang, G. A. Wiegers, A. Meetsma, R. A. de Groot and C. Haas,
Crystal structure and band structure calculations of
Pb1/3TaS2 and
Sn1/3NbS2,
Physica B 226, 259-267 (1996).
K. C. Mishra, I. Osterloh, H. Anton, B. Hannebauer, P.C. Schmidt and
K. H. Johnson,
First principles investigation of host excitation of LaPO4,
La2O3 and AlPO4,
J. Lumin. 72-74, 144-145, (1997).
K. C. Mishra, I. Osterloh, H. Anton, B. Hannebauer, P.C. Schmidt and
K. H. Johnson,
Electronic structures and host excitation of LaPO4,
La2O3 and AlPO4,
J. Mater. Res. 12, 2183-2190, (1997).
S. F. Matar, V. Eyert, B. Chevalier and J. Etourneau,
Local density functional calculations of the electronic structures of
the intermetallic systems U2Fe2Sn and
UFe2Ge2,
Int. J. Quantum Chem. 61, 705-709 (1997).
D. Stoeffler,
Calculations of electronic and magnetic structures in ultra thin
magnetic systems,
J. Magn. Magn. Mat. 165, 62-69 (1997).
C. C. Cornea-Borodi, D. C. A. Stoeffler and F. Gautier,
Theoretical study of non-collinear magnetic orders in
(FexCo1-x)Mn superlatices,
J. Magn. Magn. Mat. 165, 450-453 (1997).
D. C. A. Stoeffler and C. C. Cornea-Borodi,
Ordered compounds and magnetic properties of metallic multilayers,
J. Comp Mat. Science, (1997).
S. F. Matar and V. Eyert,
Chemical bonding and magnetism in the equiatomic intermetallic system
UCoSn from first principles,
J. Magn. Magn. Mat. 166, 321-328 (1997).
R. Claessen, Th. Straub, P. Steiner, S. Hüfner, V. Eyert,
R. O. Anderson, J. W. Allen, C. Janowitz and C. G. Olson,
Angle-resolved photoelectron spectroscopy on the Fermi liquid
reference compound TiTe2,
Physica B 230-232, 294-296 (1997).
M. Uhl, S. Matar and P. Mohn,
Ab-initio analysis of magnetic properties in non-collinearly
ordered Mn4N,
Phys. Rev. B 55, 2995-3002 (1997).
J. Köhler, L. M. Sandratskii and J. Kübler,
Magneto-optical properties of U-5f electrons in
U3P4,
Phys. Rev. B 55, R10153 (1997).
L. M. Sandratskii and J. Kübler,
Electronic properties and magnetic structure of
U3X4 (X = P, As, Sb),
Phys. Rev. B 55, 11395 (1997).
Th. Straub, R. Claessen, P. Steiner, S. Hüfner, V. Eyert, K. Friemelt
and E. Bucher,
Many-body definition of a Fermi surface: Application to angle-resolved
photoemission,
Phys. Rev. B 55, 13473-13478 (1997).
P. Slavenburg,
TiFe1-xCox alloys and the influence of
antistructural atoms,
Phys. Rev. B 55, 16110-16121 (1997).
E. Oldekop, V. Eyert, F. Niedermeyer, M. Wienecke and W.-D. Zeitz,
The behaviour of 12B in CdTe studied with β-NMR
techniques,
Mat. Sci. Forum 248-249, 267-270 (1997).
V. Eyert,
Electronic structure calculations for crystalline materials,
in:
Density Functional Methods: Applications in Chemistry and
Materials Science,
edited by M. Springborg (Wiley, Chichester, 1997), pp. 233-304.
C. M. Fang, R. A. de Groot, and C. Haas,
Bulk and surface electronic structure of 1T-TiS2 and
1T-TiSe2,
Phys. Rev. B 56, 4455-4463 (1997).
V. Eyert, B. Siberchicot and M. Verdaguer,
Magnetism and chemical bonding in the High-TC molecule-based
cyanide magnets CsM[Cr(CN)6] (M = Mn, Ni) from first
principles,
Phys. Rev. B 56, 8959-8969 (1997).
S. F. Matar, V. Eyert, A. Mavromaras, S. Najm, B. Chevalier
and J. Etourneau,
Chemical bonding and magnetism in the ternary germanides
UT2Ge2 (T = 3d transition metal) from local
spin density functional calculations,
J. Magn. Magn. Mat. 174, 219-235 (1997).
S. F. Matar,
First principles calculations of the electronic structures of magnetic
materials,
J. Phys. IV France 7, C1-169 (1997).
T. Yamamoto and H. Katayama-Yoshida,
Materials Design for the Fabrication of Low-Resistivity p-Type GaN
Using a Codoping Method,
Jpn. J. Appl. Phys. 36, L180-L183 (1997).
H. Katayama-Yoshida and T. Yamamoto,
Materials Design of the Codoping for the Fabrication of Low-Resistivity
p-type ZnSe and GaN by ab initio Electronic Structure
Calculations,
phys. stat. sol. (b) 202, 763-773 (1997).
T. Yamamoto and H. Katayama-Yoshida,
Control of valence states by a codoping method in
CuInS2,
Solar Energy Materials and Solar Cells 49, 391-397 (1997).
T. Yamamoto and H. Katayama-Yoshida,
A Codoping Method in GaN Proposed by ab initio Electronic Structure
Calculations,
Mat. Sci. Forum 258-263, 1185-1190 (1997).
S. Matar, Y. Le Petitcorps and J. Etourneau,
First-principles investigations of the electronic structures of
Ti2AlC and Ti3AlC,
J. Mat. Chem. 7, 99-103 (1997).
P. Barbarat, S. Matar and G. Le Blevennec,
First-principles investigations of the electronic, optical and chemical
bonding properties of SnO2,
J. Mat. Chem. 7, 2547 (1997).
H. Martinez, C. Auriel, S. Matar and G. Pfister-Guillouzo,
Electronic structure of intercalated metal disulfide
(Fe1/4TiS2) studied by XPS and theoretical
calculations,
J. Electron Spectr. Rel. Phen. 87, 19-30 (1997).
S. Zoll, A. Dinia, D. Stoeffler, M. Gester, H. A. M. van den Berg and
K. Ounadjela,
Preserved interfacial magnetism and giant antiferromagnetic exchange
coupling in Co/Rh sandwiches,
Europhys. Lett, 39, 323-328 (1997).
C. M. Fang, G. A. Wiegers, C. Haas and R. A. de Groot,
Electronic structures of ReS2, ReSe2 and
TcS2 in the real and hypothetical undistorted
structures,
J. Phys.: Cond. Matt. 9, 4411-4424 (1997).
L. M. Sandratskii and J. Kübler,
Electronic and magnetic properties of UPdSn: itinerant 5f electron
approach,
J. Phys.: Cond. Matt. 9, 4897-4908 (1997).
K. Knöpfle, L. M. Sandratskii and J. Kübler,
Asymmetry properties of intra-atomic spin and angular momentum densities:
application to U3Sb4,
J. Phys.: Cond. Matt. 9, 7095-7104 (1997).
M. Uhl and J. Kübler,
Exchange-coupled spin-fluctuation theory: Calculation of magneto-elastic
properties,
J. Phys.: Cond. Matt. 9, 7885-7902 (1997).
C. M. Fang, C. F. van Bruggen, R. A. de Groot, G. A. Wiegers, and C. Haas,
The electronic structure of the metastable layer compound
1T-CrSe2,
J. Phys.: Cond. Matt. 9, 10173-10184 (1997).
H. Anton and P.C. Schmidt,
Theoretical investigations of the elastic constants in Laves
phases,
Intermetallics 5, 449-465 (1997).
B. Siberchicot, R. Henrion and J. Tobola,
Theoretical study of substitution of Si for Ge in
Mn5Ge3,
Acta Phys. Pol. A 91, 467-470 (1997).
P. Mohn, K. Schwarz, M. Uhl and J. Kübler,
Spinglass Precursors in bcc-Manganese,
Solid State Commun. 102, 729-733 (1997).
T. Yamamoto and H. Katayama-Yoshida,
Influence of intrinsic defects and S substitutions on electrical
properties of chalcopyrite CuInS2 compounds,
Proc. of 7th International Conference on Shallow-Level Centers in
Semiconductors,
edited by C. A. J. Ammerlaan and B. Pajot
(World Scientific, Singapore, 1997), pp. 477-482.
E. Wimmer,
Ab initio methods for surfaces and interfaces: status and
perspectives,
J. Phys. IV 7, Colloque C6, 75-88 (1997).
V. Eyert, K.-H. Höck, S. Fiechter and H. Tributsch,
Electronic structure of FeS2: The crucial role of
electron-lattice interaction,
Phys. Rev. B 57, 6350-6359 (1998).
S. F. Matar, V. Eyert, S. Najm, B. Chevalier and J. Etourneau,
Chemical bonding and magnetism in the ternary germanides
HT-UCo2Ge2, UGe3 and
U3Co4Ge7 from local spin density
functional calculations,
J. Mat. Chem. 8, 1303-1309 (1998).
S. F. Matar, F. Studer, B. Siberchicot, M. A. Subramanian, G. Demazeau
and J. Etourneau,
Local spin density functional investigations of a manganite with
prevoskite-type derived structures,
Eur. Phys. J. AP 4, 143-147 (1998).
P. K. de Boer and R. A. de Groot,
Conduction bands and invariant energy gaps in alkali bromides,
Eur. Phys. J. B 4, 25-28 (1998).
A. Dinia, S. Zoll, M. Gester, D. Stoeffler, J. P. Jay, K. Ounadjela,
H. A. M. van den Berg and H. Rakoto,
Interfacial polarisation effect on the interlayer couplings in
Co/Rh sandwiches,
Eur. Phys. J. B 5, 203-214 (1998).
L. M. Sandratskii,
Noncollinear magnetism in itinerant electron systems: Theory
and applications,
Adv. Phys. 47, 91-160 (1998).
A. Mavromaras, L. M. Sandratskii and J. Kübler,
Magnetism of UT2Si2 compounds: effect of the
orbital polarization correction,
Solid State Commun. 106, 115-119 (1998).
L. M. Sandratskii, M. Uhl and J. Kübler,
First-principles study of itinerant-electron magnets: Groundstate and
thermal properties,
in: Itinerant Electron Magnetism: Fluctuation Effects and Critical
Phenomena,
edited by D. Wagner (???, ???, 1998), pp. 161-192.
V. Eyert and K.-H. Höck,
The electronic structure of V2O5: Role of
octahedral deformations,
Phys. Rev. B 57, 12727-12737 (1998).
B. Sinsel, H. Anton, P. C. Schmidt, N. Weiden and A. Weiss,
Magnetic suceptibility and proton knight shift in Pd-Ag and Pd-(Rare
Earth) solid solution alloy hydrides,
Ber. Bunsenges. Phys. Chem. 102, 629-641 (1998).
M. Uhl, S. F. Matar and B. Siberchicot,
Calculated magnetic and electronic properties of the double
perovskites La2TIrO6 (T = Mn, Fe, Co),
J. Magn. Magn. Mat. 187, 201-209 (1998).
V. Serin, C. Colliex, R. Brydson, S. Matar and F. Boucher,
EELS investigations of the electron conduction band states in wurtzite
AlN and oxygen-doped AlN(O),
Phys. Rev. B 58, 5106-5115 (1998).
J. Bogner, W. Steiner, M, Reissner, P. Mohn, P. Blaha, K. Schwarz,
R. Krachler, H. Ipser and B. Sepiol,
Magnetic order and defect structure of FexAl1-x
alloys around x=0.5: an experimental and theoretical study,
Phys. Rev. B 58, 14922-14933 (1998).
K. Prokes, M. Divis, P. Mohn, K. Schwarz, V. Sechovsky, P. Svoboda,
M. Richter, K.H.J. Buschow, E. Brück and F.R. de Boer,
Reduced magnetic moments in UNiSi,
J. Alloys Comp. 269, 43-49 (1998).
S. Matar and J. Etourneau,
Local spin density functional investigations of the ternary systems
UT2Ge2 (T = Mn, Fe),
J. Alloys Comp. 275-277, 468 (1998).
T. Yamamoto and H. Katayama-Yoshida,
A Codoping Method in CuInS2 Proposed by ab initio Electronic
Structure Calculations,
Inst. Phys. Conf. Ser. 152, 37-41 (1998).
T. Yamamoto and H. Katayama-Yoshida,
Role of Cl or I Codoping in Li-Doping Enhancement in ZnSe,
Jpn. J. Appl. Phys. 37, L910-L912 (1998).
T. Yamamoto and H. Katayama-Yoshida,
Role of n-type Codopants on Enhancing p-type Dopants Incorporation in
p-type Codoped ZnSe,
in:
Defect and Impurity Engineered Semiconductors and Devices II,
edited by S. Ashok, J. Chevallier, K. Sumino, B. L. Sopori, and W. Goetz,
Mat. Res. Soc. Symp. Proc. 510, 67-72 (1998).
T. Yamamoto,
Effects of Na Incorporation in p-type CuInS2,
Jpn. J. Appl. Phys. 37, L1478-L1480 (1998).
J. Köhler, L. M. Sandratskii and J. Kübler,
Optical Properties of U3P4,
Physica B 253, 222-237 (1998).
K. C. Mishra, B. G. DeBoer, P. C. Schmidt, I. Osterloh, M. Stephan,
V. Eyert and K. H. Johnson,
Electronic Structures and Nature of Host Excitation in Borates,
Ber. Bunsenges. Phys. Chem. 102, 1772-1782 (1998).
H. Katayama-Yoshida, T. Nishimatsu, T. Yamamoto and N. Orita,
Comparison Between the Thoretical Prediction of Codoping and the Recent
Experimental Evidences in p-Type Gan, AlN, ZnSe, CuInS2 and
n-Type Diamond,
phys. stat. sol. (b) 210, 429-436 (1998).
P. Mohn and E. Supanetz,
Spin ordering in Fe3-xMnxSi Heusler alloys,
Phil. Mag. 78, 629 (1998).
L. M. Sandratskii and J. Kübler,
Conduction Electron States in Gadolinium at Finite Temperatures,
in: Magnetism and Electronic Correlations in Local-Moment Systems:
Rare-Earth Elements and Compounds,
edited by M. Donath, P. A. Dowben and W. Nolting (World Scientific, Singapore,
1998), pp. 271-291.
S. F. Matar, F. Varagniat, B. Chevalier, and J. Etourneau,
Chemical bonding and band magnetism in U2T2Sn
(T=Fe,Co,Ni,Pd) stannides from first principles,
Annales de Chimie 23, 33-36 (1998).
S. Matar, Y. Le Petitcorps and J. Etourneau,
Ab initio study of the chemical role of carbon within TiAl alloy system:
application to composite materials,
Comp. Mat. Science 10, 314-318 (1998).
P. Mohn and S. Matar,
The γ-Fe4N system revisited: an ab initio calculation
study of the magnetic interactions,
J. Magn. Magn. Mat. 191, 234-240 (1999).
K. Büker, S. Fiechter, V. Eyert and H. Tributsch,
Photoelectrochemistry of highly Zn-doped pyrite as compared with
isostructural FeS2,
J. Electrochem. Soc. 146, 261-265 (1999).
T. Yamamoto and H. Katayama-Yoshida,
Solution Using a Codoping Method to Unipolarity for the Fabrication of
p-Type ZnO,
Jpn. J. Appl. Phys. 38, L166-L169 (1999).
S. Rex, V. Eyert and W. Nolting,
Temperature-dependent quasiparticle bandstructure of ferromagnetic
gadolinium,
J. Magn. Magn. Mat. 192, 529-542 (1999).
M. Fieber-Erdmann, H. Rossner, E. Holub-Krappe, V. Eyert, I. Luck
and R. Scheer,
Structural properties of Zn2-2x(CuIn)xS2
(x ≤ 1) solid solution thin films obtained by EXAFS,
J. Synch. Rad. 6, 474-476 (1999).
V. Eyert, K.-H. Höck, S. Horn, A. Loidl, and P. S. Riseborough,
Electronic structure and magnetic interactions in
LiV2O4,
Europhys. Lett. 46, 762-767 (1999).
D. Stoeffler,
Spin Structures in Metallic Multilayers: Theoretical Aspects,
in: Magnetische Schichtsysteme in Forschung und Anwendung,
Vorlesungsmanuskripte des 30. IFF-Ferienkurses,
edited by P. H. Dederichs and P. Grünberg (Forschungszentrum Jülich,
1999), pp. B4.1-28.
M. Divis, P. Mohn, K. Schwarz, P. Blaha and P. Novak,
Electronic structure and magnetism of itinerant 5f ferromagnets
URhSi and URhGe,
Plenum Publ. Corp., in press.
P. C. Schmidt, V. Eyert, J. Sticht, and K. C. Mishra,
Host Excitation and Luminescence in Large Band Gap Oxides,
in: Luminescent Materials,
edited by J. McKittrick, A. Kitai, K. Mishra, C. Ronda, and B. DiBartolo,
Mat. Res. Soc. Symp. Proc. 560, 323-334 (1999).
C. Schinzer, Florence Heyd, and S. F. Matar,
Zn3In2O6 -- crystallographic and
electronic structure,
J. Mat. Chem. 9, 1569-1573 (1999).
M. Mattesini, S. F. Matar, A. Snis, J. Etourneau, and A. Mavromaras,
Relative stabilities, bulk moduli and electronic structure properties
of different ultra-hard materials investigated within the local spin
density functional approximation,
J. Mat. Chem. 9, 3151-3158 (1999).
S. F. Matar and A. Mavromaras,
Band magnetism in A2T2Sn (A=Ce,U; T=Ni,Pd)
from local spin densitiy functional calculations,
J. Solid State Chem. 149, 449-454 (2000).
S. F. Matar,
Local spin density functional investigations of the chemical bonding
and of the magnetism in some uranium ternary intermetallic systems:
how physics and chemistry can meet in the solid state,
Int. J. Quant. Chem. 77, 911-926 (2000),
Special Issue: Electronic Structure of Materials,
edited by M. Defranceschi.
V. Eyert,
Basic notions and applications of the augmented spherical wave
method,
Int. J. Quant. Chem. 77, 1007-1031 (2000),
Special Issue: Electronic Structure of Materials,
edited by M. Defranceschi.
V. Eyert, R. Horny, K.-H. Höck, and S. Horn,
Embedded Peierls instability and the electronic structure of
MoO2,
J. Phys.: Cond. Matt. 12, 4923-4946 (2000).
S. F. Matar and J. Etourneau,
The electronic structure of uranium borides from local spin density
functional calculations,
Int. J. Inorg. Mat. 2, 43-51 (2000).
A. Klein, S. Tiefenbacher, V. Eyert, C. Pettenkofer, and W. Jaegermann,
Electronic properties of WS2 monolayer films,
to appear in Thin Solid Films
J. Augustin, V. Eyert, Th. Böker, W. Frentrup, H. Dwelk, C. Janowitz
and R. Manzke,
Electronic band structure of the layered compound
Td-WTe2,
submitted to Phys. Rev. B
P. Bogdanoff, M. Bron, I. Dorbandt, V. Eyert, S. Fiechter, M. Hilgendorff,
H. Schulenburg, and H. Tributsch,
Selective Ruthenium-Carbon Based Catalyst for Oxygen Reduction,
submitted to J. Electrochem. Soc..
I. Luck, V. Eyert, M. Fieber-Erdmann, E. Holub-Krappe, and R. Scheer,
Investigations on the Emergence of the Bandgap Anomaly between II-VI
and their analogous I-III-VI2 Compounds on the Basis of the
Zn2-2xCuxInxS2 Solid
Solution System,
submitted to Jap. J. Appl. Phys..
E. Rupp, F. Nowak, S. Fiechter, G. Reck, V. Eyert, N. Alonso-Vante,
and H. Tributsch,
Crystal and Electronic Structure of the Cubane-type
(Ru1-xMox)4(CO)12(μ3-Se)4 Tetramer,
submitted to J. Chem. Soc. Dalton Trans.
M. Mattesini, S. F. Matar, and J. Etourneau,
Stability and electronic properties investigations of the graphite
C3N4 system showing an orthorhombic unit
cell,
submitted to J. Mat. Chem. .
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