Inhomogeneous polarizable medium as a model for an electron gas in a nonconducting crystal

Abstract

The response of the electron system to an external perturbation in an insulating medium is considered in the context of the electron density functional method. The energy functional minimization relies on the proper choice of the trial function considering different spatial scales of the electron polarization. An efficient scheme for the density functional parametrization is suggested. The electron response to atomic displacements and external electric fields has been calculated for a simple model of electron polarization centers embedded into the homogeneous dielectric background. Good agreement with the experiment is achieved for the phonon spectra ofSi, Ge, and α-Sn. The electron density induced in the external homogeneous electric field is in good agreement with that calculated by the well-known ab initio methods.