The localized orbital method (assuming an atomic-like basis set and an empirical pseudopotential Hamiltonian), together with the Green's function method, was used to study the electron states of ideal vacancies. Bloch sums were formed from Gaussian orbitals of s and p symmetry on each atomic site. A systematic study showed that an accurate description of the band energy and density of states could be obtained by using only a minimal Gaussian set. Because relativistic terms were neglected, the weighted average of the spin-split levels of HgTe and CdTe were used to calculate band energies and densities of states. The calculated ideal vacancy states were in general agreement with known data on defect levels in this material.

E.Erbarut: Physica Status Solidi B, 1991, 164[1], 235-41