Finite homogeneous electric fields in the projector augmented wave formalism: Applications to linear and nonlinear response

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• 作者：J.W. Zwanziger^a ; ^b ; ^c ; ^{jzwanzig@dal.ca} ; J. Galbraith^b ; ^c ; Y. Kipouros^a ; ^c ; M. Torrent^d ; M. Giantomassi^e ; X. Gonze^e
• 关键词：Projector-augmented wave ; Electric field ; Dielectric response ; Photoelastic response
• 刊名：Computational Materials Science
• 出版年：2012
• 期刊代码：31_09270256
• 类别：et
• 出版时间：June, 2012
• 卷：58
• 期：Complete
• 页码：113-118
• 文件大小：276 K

摘要

Computation of the effect of finite homogeneous electric fields in periodic systems is described in the context of the projector augmented wave formalism. Generalizing previous norm-conserving implementations, we compute the polarization using the approach of King-Smith and Vanderbilt [Phys. Rev. B 47 (1993) 1651] fully within the projector augmented wave framework, and then minimizing the electric field enthalpy. Applications to simple systems are provided, including both linear and nonlinear field effects, and photoelastic response.