Polarized Wannier functions: ab-initio study of the dielectric properties of silicon and gallium arsenide

TL;DR

This paper introduces a first-principles method using polarized Wannier functions to accurately compute dielectric properties of silicon and gallium arsenide under electric fields, aligning with traditional linear response results.

Contribution

It develops a novel ab-initio approach employing polarized Wannier functions for calculating dielectric properties in crystalline solids.

Findings

Results match linear response calculations at zero field.

Method accurately computes polarization charge density.

Electronic dielectric constants are reliably obtained.

Abstract

We present a first-principles calculation of the electronic properties of crystalline silicon and gallium arsenide in a uniform electric field. Polarized Wannier-like functions which are confined in a finite region are obtained by minimizing a total-energy functional which depends explicitly on the macroscopic polarization of the solid. The polarization charge density and the electronic dielectric constant are computed via finite differences. The results coincide with those of the linear response approach in the limit of vanishing electric field and infinite localization region.