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Titolo:
CHEMICAL BONDING AND MAGNETISM IN THE GERMANIDES HT-UCO2GE2, UGE3 ANDU3CO4GE7 FROM LOCAL SPIN-DENSITY FUNCTIONAL CALCULATIONS
Autore:
MATAR SF; EYERT V; NAJM S; CHEVALIER B; ETOURNEAU J;
Indirizzi:
CNRS,ICMCB,CHATEAU BRIVAZAC,87 AVE DOCTEUR ALBERT SCHWEITZER F-33608 PESSAC FRANCE HAHN MEITNER INST BERLIN GMBH D-14109 BERLIN GERMANY LEBANESE UNIV,FAC SCI FANAAR BEIRUT LEBANON
Titolo Testata:
Journal of materials chemistry
fascicolo: 5, volume: 8, anno: 1998,
pagine: 1303 - 1309
SICI:
0959-9428(1998)8:5<1303:CBAMIT>2.0.ZU;2-T
Fonte:
ISI
Lingua:
ENG
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Science Citation Index Expanded
Citazioni:
23
Recensione:
Indirizzi per estratti:
Citazione:
S.F. Matar et al., "CHEMICAL BONDING AND MAGNETISM IN THE GERMANIDES HT-UCO2GE2, UGE3 ANDU3CO4GE7 FROM LOCAL SPIN-DENSITY FUNCTIONAL CALCULATIONS", Journal of materials chemistry, 8(5), 1998, pp. 1303-1309

Abstract

The electronic and magnetic structures of HT-UCo2Ge2 (high temperature form), UGe3 and of the new intermetallic system U3Co4Ge7 are self-consistently calculated within the local spin density functional theory using the augmented spherical wave (ASW) method. The influence of hybridisation on the chemical bonding and magnetic behaviour is discussed from the densities of states (DOS) as well as from the crystal orbitaloverlap population (COOP) which was recently combined with the ASW method. From this we address the modifications of both chemical bonding characteristics and of magnetic polarisations of uranium and cobalt inHT-UCo2Ge2 and UGe3, these two compounds being considered as the building blocks of U3Co4Ge7.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 09/04/20 alle ore 13:30:20