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A First-Principles Approach to Insulators in Finite Electric Fields

Ivo Souza·Jorge Iniguez·David Vanderbilt
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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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Ivo Souza, Jorge Iniguez, David Vanderbilt. 2002-05-29. A First-Principles Approach to Insulators in Finite Electric Fields. https://doi.org/10.1103/physrevlett.89.117602

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