Band Structure Calculations for Semiconductors and Insulators Using the KKR Method

Abstract

We have used the KKR method to calculate energy bands for some twenty semiconductors and insulators of various crystal structure with good success. In doing this we always used the simple muffin-tin model with spherical symmetric potentials in nonoverlapping spheres and constant elsewhere. The constant potential value Vo was taken as a fitting parameter to adjust the fundamental band gap.