Condensed Matter, abstract
cond-mat/0205633

From: David Vanderbilt <dhv@physics.rutgers.edu>
Date: Wed, 29 May 2002 19:27:17 GMT   (32kb)

A First-Principles Approach to Insulators in Finite Electric Fields

Authors: Ivo Souza, Jorge Iniguez, David Vanderbilt (Department of Physics and Astronomy, Rutgers University)
Comments: 4 pages, with 1 postscript figure embedded. Uses REVTEX and epsf macros. Also available at this http URL
Subj-class: Materials Science

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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