First-principles approach to insulators in finite electric fields |
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Authors: | Souza Ivo Iñiguez Jorge Vanderbilt David |
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Affiliation: | Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA. |
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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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