A First-Principles Approach to Insulators in Finite Electric Fields

2002/05/29 by Ivo Souza, Jorge Iniguez, David Vanderbilt
Physics and Astronomy · #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevlett.89.117602

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

arxiv created 2002/05/29 · arxiv updated 2009/11/30

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.

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