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Lattice dynamics of metals from density-functional perturbation theory

de Gironcoli, Stefano Maria
1995
  • journal article

Periodico
PHYSICAL REVIEW. B, RAPID COMMUNICATIONS
Abstract
The density-functional perturbation theory approach to lattice-dynamical calculations is extended to metallic systems. The smearing technique is used to deal with the Fermi surface and its variational formulation is restated. First-principles phonon dispersions of Al, Pb and of the transition metal Nb are in good agreement with available experimental data. In particular an accurate description of the anomalies observed in lead and niobium is obtained.
DOI
10.1103/PhysRevB.51.6773
WOS
WOS:A1995QN23000070
Archivio
http://hdl.handle.net/20.500.11767/13267
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-0001666938
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.51.6773
Diritti
closed access
Soggetti
  • Settore FIS/03 - Fisi...

Scopus© citazioni
201
Data di acquisizione
Jun 2, 2022
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Web of Science© citazioni
206
Data di acquisizione
Mar 28, 2024
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