KKR CPA for two atoms per unit cell: application to Pd and PdAg hydrides

Abstract

The authors implement the KKR CPA for systems with two atoms per unit cell. They apply this to the study of the electronic structure of nonstoichiometric Pd-H and Ag-Pd-H. They find in comparison with previous CPA calculations the effects of random hybridisation and random 'overlap integrals' to be important. They also discuss in detail the self-consistent effective medium.