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. [S0163-1829(98)50340-2].

Ab initio study of the dielectric properties of silicon and gallium arsenide using polarized Wannier functions

Dal Corso, Andrea;
1998-01-01

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. [S0163-1829(98)50340-2].
1998
58
12
R7480
R7483
http://link.aps.org/doi/10.1103/PhysRevB.58.R7480
Fernandez, P; Dal Corso, Andrea; Baldereschi, A.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16734
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