First-principles approach to insulators in finite electric fields -: art. no. 117602

被引:386
作者
Souza, I [1 ]
Iñiguez, J [1 ]
Vanderbilt, D [1 ]
机构
[1] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA
关键词
D O I
10.1103/PhysRevLett.89.117602
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
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 epsilon(c) that depends inversely on the density of k points; the disappearance of the minima at epsilon(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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页数:4
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