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Density-functional perturbation theory for lattice dynamics with ultrasoft pseudopotentials

Dal Corso, Andrea
•
Pasquarello A
•
Baldereschi A.
1997
  • journal article

Periodico
PHYSICAL REVIEW. B, CONDENSED MATTER
Abstract
We generalize density-functional perturbation theory for lattice dynamics to Vanderbilt's ultrasoft pseudopotential scheme. This formulation accounts for the nonorthogonality of the orbitals, the augmentation of the electron density, and the dependence of the generalized orthogonality constraint on the atomic positions. Both insulating and metallic systems are considered. Application of the theory to the vibrations of small molecules (CO, CO2, CH4, and H2O) and to the phonon dispersion of the noble metals (Cu, Ag, Au) shows overall agreement with experiment. [SO163-1829(97)51742-5].
DOI
10.1103/PhysRevB.56.R11369
WOS
WOS:A1997YF52800005
Archivio
http://hdl.handle.net/20.500.11767/12590
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-0000006373
http://link.aps.org/doi/10.1103/PhysRevB.56.R11369
Diritti
closed access
Web of Science© citazioni
68
Data di acquisizione
Mar 25, 2024
Visualizzazioni
1
Data di acquisizione
Apr 19, 2024
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