First-Principles Wannier Functions of Silicon and Gallium Arsenide

Details First-Principles Wannier Functions of Silicon and Gallium Arsenide First-Principles Wannier Functions of Silicon and Gallium Arsenide

1996-11-22

arxiv.org/abs/cond-mat/9611176v1

Physics

Condensed Matter

Materials Science

12 pages, 2 PostScript figures, RevTeX, to appear in Physical Review B

Scientific paper

10.1103/PhysRevB.55.R1909

We present a self-consistent, real-space calculation of the Wannier functions of Si and GaAs within density functional theory. We minimize the total energy functional with respect to orbitals which behave as Wannier functions under crystal translations and, at the minimum, are orthogonal. The Wannier functions are used to calculate the total energy, lattice constant, bulk modulus, and the frequency of the zone-center TO phonon of the two semiconductors with the accuracy required nowadays in ab-initio calculations. Furthermore, the centers of the Wannier functions are used to compute the macroscopic polarization of Si and GaAs in zero electric field. The effective charges of GaAs, obtained by finite differentiation of the polarization, agree with the results of linear response theory.

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