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Self-Consistent-Field Kkr-Cpa Calculations in the Atomic-Sphere Approximations

Published online by Cambridge University Press:  25 February 2011

Priabhakar P. Singh ,
A. Gonis  and
Didier De Fontaine
Priabhakar P. Singh
Affiliation:
Department of Chemistry and Materials Sciences, Lawrence Livermore National Laboratory, Livermore, CA 94550
A. Gonis
Affiliation:
Department of Chemistry and Materials Sciences, Lawrence Livermore National Laboratory, Livermore, CA 94550
Didier De Fontaine
Affiliation:
Department of Materials Science & Mineral Engineering, University of California, Berkeley, California 9,4720 and Materials Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
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Abstract

We present a formulation of the Korringa-Kohn-Rostoker coherent potential approximation (KKPt-CPA) for the treatment of substitutionally disordered alloys within the KKR atomic-sphere approximation (ASA). This KKR-ASA-CPA represents the first step toward the implementation of a full cell potential CPA, and combines the accuracy of the KKR-CPA method with the flexibility of treating complex crystal structures. The accuracy of this approach has been tested by comparing the self-consistent-field (SCF) KKR-ASA-CPA calculations of Cu-Pd alloys with experimental results and previous SCF-KKR-CPA calculations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 253: Symposium V – Application of Multiple Scattering Theory to Materials Science , 1991 , 221
Copyright
Copyright © Materials Research Society 1992

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References

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