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Titolo:
ELECTRONIC-STRUCTURE AND ELASTIC PROPERTIES OF STRONGLY CORRELATED METAL-OXIDES FROM FIRST PRINCIPLES - LSDA-LSDA AND EELS STUDY OF UO2 ANDNIO(U, SIC)
Autore:
DUDAREV SL; BOTTON GA; SAVRASOV SY; SZOTEK Z; TEMMERMAN WM; SUTTON AP;
Indirizzi:
UNIV OXFORD,DEPT MAT,PARKS RD OXFORD OX1 3PH ENGLAND UNIV CAMBRIDGE,DEPT MAT SCI & MET CAMBRIDGE CB2 3QZ ENGLAND UNIV OXFORD,DEPT MAT OXFORD OX1 3PH ENGLAND MAX PLANCK INST MET RES D-70569 STUTTGART GERMANY SERC,DARESBURY LAB WARRINGTON WA4 4AD CHESHIRE ENGLAND
Titolo Testata:
Physica status solidi. a, Applied research
fascicolo: 1, volume: 166, anno: 1998,
pagine: 429 - 443
SICI:
0031-8965(1998)166:1<429:EAEPOS>2.0.ZU;2-1
Fonte:
ISI
Lingua:
ENG
Soggetto:
DENSITY-FUNCTIONAL FORMALISM; SELF-INTERACTION CORRECTION; GROUND-STATE PROPERTIES; BAND THEORY; COHESIVE PROPERTIES; ACTINIDE DIOXIDES; MOTT INSULATORS; APPROXIMATION; MONOXIDES; SYSTEMS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
50
Recensione:
Indirizzi per estratti:
Citazione:
S.L. Dudarev et al., "ELECTRONIC-STRUCTURE AND ELASTIC PROPERTIES OF STRONGLY CORRELATED METAL-OXIDES FROM FIRST PRINCIPLES - LSDA-LSDA AND EELS STUDY OF UO2 ANDNIO(U, SIC)", Physica status solidi. a, Applied research, 166(1), 1998, pp. 429-443

Abstract

We compare experimentally observed electron energy loss spectra (EELS) of uranium dioxide UO2 and nickel monoxide NiO with the results of ab-initio calculations carried out by using a method. combining the local spin density approximation and the Hubbard U term (the LSDA + U method). We show that by taking better account of strong Coulomb correlations between electrons in the 5f shell of uranium ions in UO2 and in the 3d shell of nickel ions in NiO it is possible to arrive at a betterdescription of electron energy loss spectra, cohesive energies and elastic constants uf Loth oxides compared with local spin density functional theory. For NiO we also compare the LSDA + U results and EELS spectra with a self-interaction corrected LSDA calculation.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 25/11/20 alle ore 07:26:04