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Titolo:
LOCAL-DENSITY FUNCTIONAL CALCULATIONS OF THE ELECTRONIC-STRUCTURES OFTHE INTERMETALLIC SYSTEMS U2FE2SN AND UFE2GE2
Autore:
MATAR SF; EYERT V; CHEVALIER B; ETOURNEAU J;
Indirizzi:
CNRS,INST CHIM MAT CONDENSEE BORDEAUX,CHATEAU BRIVAZAC,AVE DOCTEUR SCHWEITZER F-33608 PESSAC FRANCE HAHN MEITNER INST BERLIN GMBH D-14109 BERLIN GERMANY CNRS,INST CHIM MAT CONDENSEE BORDEAUX F-33608 PESSAC FRANCE
Titolo Testata:
International journal of quantum chemistry
fascicolo: 4, volume: 61, anno: 1997,
pagine: 705 - 709
SICI:
0020-7608(1997)61:4<705:LFCOTE>2.0.ZU;2-A
Fonte:
ISI
Lingua:
ENG
Soggetto:
RH;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
16
Recensione:
Indirizzi per estratti:
Citazione:
S.F. Matar et al., "LOCAL-DENSITY FUNCTIONAL CALCULATIONS OF THE ELECTRONIC-STRUCTURES OFTHE INTERMETALLIC SYSTEMS U2FE2SN AND UFE2GE2", International journal of quantum chemistry, 61(4), 1997, pp. 705-709

Abstract

The electronic structures of U2Fe2Sn and UFe2Ge2 are self-consistently calculated within the local density functional theory using the augmented spherical wave (ASW) method. Calculations are scalar relativistic. The experimentally observed Pauli paramagnetic behavior of the two systems is accounted for and the influence of hybridization between the different I-states on the chemical bonding is discussed from the site-projected densities of sates (DOS) as well as from the modulation ofthe DOS by the sign and magnitude of the overlap integral, i.e., withthe so-called COOP. From this, we propose a mechanism for the evolution of bonding within the series to which the two compounds belong. (C)1997 John Wiley & Sons, Inc.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 01/04/20 alle ore 11:22:17