Finite homogeneous electric fields in the augmented plane wave formalism : applications to linear and nonlinear response

Zwanziger, J.W.;Galbraith, J.;Kipouros, Y.;Torrent, M.;Gonze, Xavier;et.al.
(2012) Computational Materials Science — Vol. 58, p. 113-118 (2012)

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Abstract
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.
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Zwanziger, J. W., Galbraith, J., Kipouros, Y., Torrent, M., Giantomassi, M., & Gonze, X. (2012). Finite homogeneous electric fields in the augmented plane wave formalism : applications to linear and nonlinear response. Computational Materials Science, 58, 113-118. https://doi.org/10.1016/j.commatsci.2012.01.028 (Original work published 2012)