Electronic Structure of Impurities in Cu, Calculated Self-Consistently by Korringa-Kohn-Rostoker Green's-Function Method

Abstract

We report calculations of the electronic structure impurities in Cu by appying the Korringa-Kohn-Rostoker Green's-function method. We use a self-consistent host band structure for the calculation of the Green's function. The additional effort for calculating the impurity problem self-consistently is considerably smaller than for calculating the host band structure. As examples, the local densities of states for Ni, Zn, Ga, and Ge impurities in Cu are presented.