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 points. The functional has equivalent local minima below a critical field that depends inversely on the density of points; the disappearance of the minima at signals the onset of Zener breakdown. We illustrate the procedure by computing the piezoelectric and nonlinear dielectric susceptibility tensors of III-V semiconductors.
- Received 29 May 2002
DOI:https://doi.org/10.1103/PhysRevLett.89.117602
©2002 American Physical Society