Рубрики:
ELECTRONIC-STRUCTURE CALCULATIONS
DENSITY-FUNCTIONAL THEORY
PARTICLE BAND-STRUCTURE
AB-INITIO CALCULATIONS
FERROMAGNETIC NICKEL
COHESIVE PROPERTIES
CRYSTAL-STRUCTURE
MOTT INSULATORS
FERMION SYSTEMS
PR METAL
Кл.слова (ненормированные):
metals -- electronic band structure -- Band structure -- Elastic moduli -- Kohn-Sham scheme -- Rare earth elements
ELECTRONIC-STRUCTURE CALCULATIONS
DENSITY-FUNCTIONAL THEORY
PARTICLE BAND-STRUCTURE
AB-INITIO CALCULATIONS
FERROMAGNETIC NICKEL
COHESIVE PROPERTIES
CRYSTAL-STRUCTURE
MOTT INSULATORS
FERMION SYSTEMS
PR METAL
Кл.слова (ненормированные):
metals -- electronic band structure -- Band structure -- Elastic moduli -- Kohn-Sham scheme -- Rare earth elements
Аннотация: We show that incorporation of strong electron correlations into the Kohn-Sham scheme of band structure calculations leads to a modification of the standard model of the lanthanides and that this procedure removes the existing discrepancy between theory and experiment concerning the ground state properties. Within the picture suggested, part of the upper Hubbard f-band is occupied due to conduction band-f-mixing interaction (that is renormalized due to correlations) and this contributes to the cohesive energy of the crystal. The lower Hubbard band has zero width and describes fermionic excitations in the shell of localized f-s. Fully self-consistent calculations (with respect to both charge density and many-electron population numbers of the f-shell) of the equilibrium volume V-0 and the bulk modulus of selected lanthanides have been performed and a good agreement with experiment is obtained. (C) 2000 Elsevier Science Ltd. All rights reserved.
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Держатели документа:
Univ Uppsala, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Condensed Matter Theory Group, Dept. Phys., Univ. Uppsala, B., Uppsala, Sweden
Kirensky Institute of Physics, Russian Academy of Sciences, 660036, Krasnoyarsk, Russian Federation
Доп.точки доступа:
Lundin, U.; Sandalov, I.; Eriksson, O.; Johansson, B.