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Density-functional perturbation theory for lattice dynamics with ultrasoft pseudopotentials

Andrea Dal Corso, Alfredo Pasquarello, and Alfonso Baldereschi
Phys. Rev. B 56, R11369(R) – Published 1 November 1997
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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.

  • Received 8 July 1997

DOI:https://doi.org/10.1103/PhysRevB.56.R11369

©1997 American Physical Society

Authors & Affiliations

Andrea Dal Corso

  • Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), Ecublens, CH-1015 Lausanne, Switzerland

Alfredo Pasquarello

  • Institute Romand de Recherche Numérique en Physique des Matériaux (IRRMA), Ecublens, CH-1015 Lausanne, Switzerland
  • Department of Condensed Matter Physics, University of Geneva, CH-1211 Geneva, Switzerland

Alfonso Baldereschi

  • Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), Ecublens, CH-1015 Lausanne, Switzerland

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Vol. 56, Iss. 18 — 1 November 1997

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