A First-Principles Approach to Insulators in Finite Electric Fields
Materials Science
2009-11-07 v1
Abstract
We describe a method for computing the response of an insulator to a static, homogeneous electric field. It consists of iteratively minimizing an electric enthalpy functional expressed in terms of occupied Bloch-like states on a uniform grid of k points. The functional has equivalent local minima below a critical field E_c that depends inversely on the density of k points; the disappearance of the minima at E_c signals the onset of Zener breakdown. We illustrate the procedure by computing the piezoelectric and nonlinear dielectric susceptibility tensors of III-V semiconductors.
Cite
@article{arxiv.cond-mat/0205633,
title = {A First-Principles Approach to Insulators in Finite Electric Fields},
author = {Ivo Souza and Jorge Iniguez and David Vanderbilt},
journal= {arXiv preprint arXiv:cond-mat/0205633},
year = {2009}
}
Comments
4 pages, with 1 postscript figure embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/is_ef/index.html