Ab initio mixed basis method of band structure calculation: γ-Fe and cubic ZnS electronic structures

Abstract

A new approach has been developed for electronic band structure calculation. The method consists of two consecutive steps. In the first step the combined tight-binding-plane-wave (TB-PW) Hamiltonian is solved at the centre of the Brillouin zone (BZ). In the second step the k.p method is used in order to extend the solution at k=0 to the band structure throughout the entire BZ. The method developed has been used to calculate the band structure of FCC gamma -Fe and cubic ZnS. The density of states, effective masses, the dielectric function and the reflectivity coefficient have been calculated as well. The results are compared with those obtained by other methods and with experimental data.