The electronic structure of disordered alloys containing heavy elements-an improved calculational method illustrated by a study of a copper-gold alloy

The authors note that the current technique for studying the electronic structure of disordered alloys with the relativistic Korringa-Kohn-Rostoker coherent potential approximation (RKKR-CPA) method is difficult to use and inappropriate for future developments including charge self-consistency, total energy evaluations and studies of order-disorder transitions. They detail here an improved method which is suitable for such applications and easy to use. As an illustration a study of a disordered Cu 0.75 Au 0.25 alloy is presented.