Implementation of density-functional perturbation theory within ABINIT: Projector augmented-waves and spin-orbit

X. Gonze, M. Verstraete, C. Audouze, M. Torrent, F. Jollet

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

2 Citations (Scopus)

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.

Original languageEnglish
Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
Pages944-947
Number of pages4
DOIs
Publication statusPublished - 2012
Externally publishedYes
EventInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009 - Rhodes, Greece
Duration: 29 Sep 20094 Oct 2009

Publication series

NameAIP Conference Proceedings
Volume1504
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

ConferenceInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
Country/TerritoryGreece
CityRhodes
Period29/09/094/10/09

Keywords

  • First-principles Phonons
  • Projector Augmented-Waves

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