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

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

2005-01-22

arxiv.org/abs/cond-mat/0501548v2

Phys. Rev. B 72, 035105 (2005)

Physics

Condensed Matter

Materials Science

14 pages. Uses REVTEX macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/xfw_sys/index.html

Scientific paper

10.1103/PhysRevB.72.035105

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 the total energy 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, wurtzite ZnO and rhombohedral BaTiO3, at zero temperature.

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