Self-consistent-field Korringa-Kohn-Rostoker coherent-potential-approximation calculations in the atomic-sphere approximation
- 15 October 1991
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 44 (16) , 8578-8583
- https://doi.org/10.1103/physrevb.44.8578
Abstract
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.Keywords
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