Implementation of Density-Functional Perturbation Theory within ABINIT: Projector Augmented-Waves and Spin-Orbit

Gonze, Xavier;Verstraete, Matthieu;Audouze, C.;Torrent, M.;Jollet, F.
(2012)

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  • Gonze, Xavierorcid-logoUCLouvain
    Author
  • Verstraete, MatthieuUCLouvain
    Author
  • Audouze, C.
    Author
  • Torrent, M.
    Author
  • Jollet, F.
    Author
Abstract
Vibrational properties of solids can be efficiently computed in a framework that combines density-functional theory and perturbation theory, called density-functional perturbation theory (DFPT). Recently, we have formulated DFPT for the projector-augmented wave (PAW) methodology, and we present a brief account of this work. The large effect of spin-orbit coupling on vibrational properties of Bi, Pb, and lead chalcogenides (PbS, PbSe, and PbTe) is also presented.
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Gonze, X., Verstraete, M., Audouze, C., Torrent, M., & Jollet, F. (2012). Implementation of Density-Functional Perturbation Theory within ABINIT: Projector Augmented-Waves and Spin-Orbit. AIP Conference Proceedings, 1504, 944-947. https://doi.org/10.1063/1.4771852 (Original work published 2013)