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

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

1998-05-22

arxiv.org/abs/cond-mat/9805281v1

Physics

Condensed Matter

Materials Science

4 pages, two-column style + 3 figures (GIF)

Scientific paper

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.

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