AB-INITIO STUDY OF THE DIELECTRIC-PROPERTIES OF SILICON AND GALLIUM-ARSENIDE USING POLARIZED WANNIER FUNCTIONS

We present a first-principles calculation of the electronic properties of crystalline silicon and gallium arsenide in a uniform electric fie ld. Polarized Wannier-like functions which are confined in a finite re gion are obtained by minimizing a total-energy functional which depend s explicitly on the macroscopic polarization of the solid. The polariz ation charge density and the electronic dielectric constant are comput ed via finite differences. The results coincide with those of the line ar response approach in the Limit of vanishing electric field and infi nite localization region. [S0163-1829(98)50340-2].