Group V accepters in CdTe: Ab initio calculation of lattice relaxation andthe electric-field gradient

Using the linearized augmented plane wave method, the self-consistent elect ronic structure of the group V accepters N, P, As, and Sb in CdTe is calcul ated in order to derive the electric field gradient (EFG) at the neighborin g Cd site. The agreement between theory and experiment is very good and, du e to the high sensitivity of the EFG on the local structure, it is evidence of the accuracy of the calculated lattice relaxation. The dependence of th e EFG on the charge state of the group V accepters is discussed in terms of the calculated electronic density of states.