title: First-principles approach to insulators in finite electric fields.
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.
authors.affiliation: Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA.
authors.forename: Ivo
authors.initials: I
authors.lastname: Souza
authors.forename: Jorge
authors.initials: J
authors.lastname: Iñiguez
authors.forename: David
authors.initials: D
authors.lastname: Vanderbilt