Finite homogeneous electric fields in the projector augmented wave formalism: Applications to linear and nonlinear response

J. W. Zwanziger, J. Galbraith, Y. Kipouros, M. Torrent, M. Giantomassi, X. Gonze

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

Computation of the effect of finite homogeneous electric fields in periodic systems is described in the context of the projector augmented wave formalism. Generalizing previous norm-conserving implementations, we compute the polarization using the approach of King-Smith and Vanderbilt [Phys. Rev. B 47 (1993) 1651] fully within the projector augmented wave framework, and then minimizing the electric field enthalpy. Applications to simple systems are provided, including both linear and nonlinear field effects, and photoelastic response.

Original languageEnglish
Pages (from-to)113-118
Number of pages6
JournalComputational Materials Science
Volume58
DOIs
Publication statusPublished - Jun 2012
Externally publishedYes

Keywords

  • Dielectric response
  • Electric field
  • Photoelastic response
  • Projector-augmented wave

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