Electric Field Gradients in Wurtzite-Type Semiconductors

Abstract

Electric field gradients (efg) in binary wurtzite-type semiconductors have been calculated self-consistently by application of the program WIEN 95 which is based on the LAPW method. The results were compared with measured efg at the A- and B-sites. All efg are small and they are largely influenced by the parameter u, which describes the displacement of the anion and cation sublattices and which has a low experimental accuracy. From the minimum of the total energy the reliable u parameters can be determined for substances where no experimental values exist. These u parameters show a linear dependence on the axis ratio c/a.