Relativistic Theory for Energy-Band Calculation

Abstract

A relativistic generalization of the Green’s function method for the energy-band calculation is presented. The wave function within the atomic spheres is expanded in terms of four-component spherical waves. The resulting expression which gives the relationship between E and k is very similar to the nonrelativistic one. Matrix elements between the spherical waves can be easily computed provided structure constants used in the nonrelativistic calculations are available.