Self-consistent-field Korringa-Kohn-Rostoker coherent-potential-approximation calculations in the atomic-sphere approximation

We have extended the recently formulated Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) for the treatment of substitutionally disordered alloys within the KKR atomic-spheres approximation (ASA) to include charge self-consistency. To test the accuracy of the present approach we have carried out self-consistent-field (SCF) KKR-ASA-CPA calculations of Cu-Pd alloys. Our results are in good agreement with experimental results and previous SCF-KKR-CPA calculations. We also present a comparison of the electronic structures of the ordered with the disordered Cu-Pd alloys.