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Titolo:
PSEUDOPOTENTIALS INCLUDING SEMICORE STATES, WITH AN APPLICATION TO BARIUM, ALPHA-CERIUM, AND THORIUM
Autore:
CHARPENTIER T; ZERAH G; VAST N;
Indirizzi:
CEA,CTR ETUD LIMEIL VALENTON F-94195 VILLENEUVE ST GEO FRANCE
Titolo Testata:
Physical review. B, Condensed matter
fascicolo: 3, volume: 54, anno: 1996,
pagine: 1427 - 1430
SICI:
0163-1829(1996)54:3<1427:PISSWA>2.0.ZU;2-D
Fonte:
ISI
Lingua:
ENG
Soggetto:
ELECTRONIC-STRUCTURE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
12
Recensione:
Indirizzi per estratti:
Citazione:
T. Charpentier et al., "PSEUDOPOTENTIALS INCLUDING SEMICORE STATES, WITH AN APPLICATION TO BARIUM, ALPHA-CERIUM, AND THORIUM", Physical review. B, Condensed matter, 54(3), 1996, pp. 1427-1430

Abstract

The advent of efficient, transferable, and separable pseudopotentialsfor plane-wave calculations able to treat a wide variety of elements have led us to investigate the possibility of such construction for rare-earth and thorium metals. To correctly reproduce their band structure, we have to include semicore states of the same angular momentum asvalence states, an issue which was not completely addressed in;he construction of pseudopotentials.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 09/08/20 alle ore 23:29:07