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

Journal Article · Tue Oct 15 00:00:00 EDT 1991 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.44.8578· OSTI ID:5159291

Singh, P P; de Fontaine, D ^[1]; Gonis, A ^[2]

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1. Department of Materials Science Mineral Engineering, University of California, Berkeley, California (USA) Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California (USA)
2. Lawrence Livermore National Laboratory, Livermore, California (USA)

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.

• DOE Contract Number: W-7405-ENG-48; AC03-76SF00098
• OSTI ID: 5159291
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 44:16; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ALLOY SYSTEMS
ALLOYS
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ELECTRONIC STRUCTURE
PALLADIUM ALLOYS
PLATINUM METAL ALLOYS
STOICHIOMETRY