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Titolo:
Ab initio calculation of ground-state properties of rare-gas crystals
Autore:
Rosciszewski, K; Paulus, B; Fulde, P; Stoll, H;
Indirizzi:
Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany Max Planck Inst Phys Komplexer Syst Dresden Germany D-01187 den, Germany Univ Stuttgart, Inst Theoret Chem, D-70550 Stuttgart, Germany Univ Stuttgart Stuttgart Germany D-70550 hem, D-70550 Stuttgart, Germany
Titolo Testata:
PHYSICAL REVIEW B-CONDENSED MATTER
fascicolo: 11, volume: 60, anno: 1999,
pagine: 7905 - 7910
SICI:
0163-1829(19990915)60:11<7905:AICOGP>2.0.ZU;2-N
Fonte:
ISI
Lingua:
ENG
Soggetto:
GENERALIZED-GRADIENT APPROXIMATION; III-V SEMICONDUCTORS; COHESIVE PROPERTIES; PSEUDOPOTENTIAL CALCULATIONS; ELECTRON CORRELATIONS; PHYSICAL-PROPERTIES; DIATOMIC-MOLECULES; CORRELATION-ENERGY; COUPLED-CLUSTER; ALKALI-HALIDES;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
--discip_EC--
Citazioni:
49
Recensione:
Indirizzi per estratti:
Indirizzo: Rosciszewski, K Max Planck Inst Phys Komplexer Syst, Nothnitzer Str 38, D-01187 Dresden, Germany Max Planck Inst Phys Komplexer Syst Nothnitzer Str 38 Dresden Germany D-01187
Citazione:
K. Rosciszewski et al., "Ab initio calculation of ground-state properties of rare-gas crystals", PHYS REV B, 60(11), 1999, pp. 7905-7910

Abstract

Cohesive energies, lattice constants, and bulk moduli have been calculatedfor the rare-gas crystals Ne through Xe. The results are based on a many-body expansion of the interaction energy, with two- and three- atom contributions evaluated in valence-only coupled-cluster calculations using relativistic pseudopotentials. Although the two-body contributions dominate the cohesive energy in all cases, the influence of three-body contributions is non-negligible and reaches nearly 7% of the cohesive energy for Xe.

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Documento generato il 25/11/20 alle ore 05:29:44