Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory

Xifan Wu, David Vanderbilt, D. R. Hamann

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441 Scopus citations

Abstract

The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important tensors may be defined as second derivatives of an appropriately defined energy functional with respect to atomic-displacement, electric-field, or strain perturbations, or as mixed derivatives with respect to two of these perturbations. The resulting tensor quantities tend to be coupled in complex ways in polar crystals, giving rise to a variety of variant definitions. For example, it is generally necessary to distinguish between elastic tensors defined under different electrostatic boundary conditions, and between dielectric tensors defined under different elastic boundary conditions. Here, we describe an approach for computing all of these various response tensors in a unified and systematic fashion. Applications are presented for two materials, hexagonal ZnO and rhombohedral BaTiO3, at zero temperature.

Original languageEnglish (US)
Article number035105
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume72
Issue number3
DOIs
StatePublished - Jul 15 2005

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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