CALCULATION OF WANNIER FUNCTIONS FOR ZINCBLENDE-TYPE SEMICONDUCTORS

We calculate generalized symmetrized Wannier functions for the eight-d imensional valence and conduction band complex of zinc-blende-type sem iconductors, by Fourier transformation of Bloch functions. A precondit ion for the success of the procedure is a precise parametrization of t he band structure in terms of a Slater-Koster interpolation scheme. Th e second crucial point is the choice of the phase of the Bloch functio ns, for which we found a solution even for the case without inversion symmetry. For the materials with diamond structure we obtain s functio ns whose degree of localization at their respective atomic positions i s 60%, and p functions whose degree of localization is 30%. For the ma terials with zinc-blende structure, the contributions from the four ne ighbouring atomic spheres have to be added to achieve the same degree of localization. As an application, we use the Wannier functions as a numerical basis when a homogeneous external electric field is applied.