Calculation of the Band Structure of "Complex" Crystals

Abstract

A method for studying the band structure of "complex" crystals (i.e., crystals having more than one atom per unit cell) is developed. This method is a generalization of one proposed independently and arrived at by different approaches by Korringa and Kohn and Rostoker for the study of the band structure of "simple" crystals. The general approach leads to a promising method when the crystalline potential can reasonably be approximated by a potential which is spherically symmetric within nonoverlapping spheres about the lattice sites and is constant elsewhere. Important virtues of the method are its expected accuracy and the fact that the largest part of the labor involved is in the computation of certain "structure constants" which are applicable to all crystals with the same crystallographic structure.