Phys. Rev. Lett. 89, 117602 (2002) [4 pages]First-Principles Approach to Insulators in Finite Electric FieldsReceived 29 May 2002; published 26 August 2002 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 Ec that depends inversely on the density of k points; the disappearance of the minima at Ec signals the onset of Zener breakdown. We illustrate the procedure by computing the piezoelectric and nonlinear dielectric susceptibility tensors of III-V semiconductors. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.89.117602
DOI:
10.1103/PhysRevLett.89.117602
PACS:
77.22.Ch, 42.70.Mp, 78.20.Bh
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.