Self-consistent localised description of the electronic structure of semiconductors

A variational procedure has been used to build up Wannier functions to study Ge, GaAs and ZnSe. The Wannier functions, charge density and band structure are calculated self-consistently. With a simple trial set of localised orbitals the results for the valence bands are satisfactory. The authors have applied to Ge an extension of the method for the conduction bands. Once the interactions between valence Wannier functions are computed, they develop a simple approach which includes a small number of neighbours. The effect of the ionicity on the different features they have studied can be easily analysed.