Firstprinciples Wannier functions of silicon and gallium arsenide
Abstract
We present a selfconsistent, realspace calculation of the Wannier functions of Si and GaAs within densityfunctional theory. We minimize the totalenergy 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 zonecenter TO phonon of the two semiconductors with the accuracy required 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 linearresponse theory.
 Publication:

Physical Review B
 Pub Date:
 January 1997
 DOI:
 10.1103/PhysRevB.55.R1909
 arXiv:
 arXiv:condmat/9611176
 Bibcode:
 1997PhRvB..55.1909F
 Keywords:

 Condensed Matter  Materials Science
 EPrint:
 12 pages, 2 PostScript figures, RevTeX, to appear in Physical Review B