Mathematics of Electronic Band Structure Calculations for Lattices with More Than One Atom Per Primitive Cell

摘要

A general treatment for the symmetrization of trial expansion functions of both atomic-like and plane wave type is given for a crystal with more than one atom per primitive cell. It is assumed that these expansion functions are being used in a modified plane wave or similar method of band structure calculation. The pertinent integrals involving these symmetrized functions are constructed. Two subsequent parts of this report will apply the treatment to the Cu3Au structure (Part II) and exhibit the form of spin-orbit perturbation integrals for this structure type (Part III). It is tentatively planned to continue the series with one or more parts concerning symmetrization for the Augmented Plane Wave method. (Author)