Self-consistent-field KKR-CPA calculations in the atomic-sphere approximations
Technical Report
·
OSTI ID:10137974
- Lawrence Livermore National Lab., CA (United States)
- California Univ., Berkeley, CA (United States). Dept. of Materials Science and Mineral Engineering
We present a formulation of the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) for the treatment of substitutionally disordered alloys within the KKR atomic-sphere approximations (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.
- Research Organization:
- Lawrence Livermore National Lab., CA (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-7405-ENG-48; AC03-76SF00098
- OSTI ID:
- 10137974
- Report Number(s):
- UCRL-JC-108753; CONF-911202-73; ON: DE92011525
- Resource Relation:
- Conference: Annual fall meeting of the Materials Research Society (MRS),Boston, MA (United States),2-6 Dec 1991; Other Information: PBD: 3 Dec 1991
- Country of Publication:
- United States
- Language:
- English
Similar Records
Self-consistent-field KKR-CPA calculations in the atomic-sphere approximations
Self-consistent-field Korringa-Kohn-Rostoker coherent-potential-approximation calculations in the atomic-sphere approximation
Electronic structure of ordered and disordered alloys in the atomic-sphere approximation
Conference
·
Tue Dec 03 00:00:00 EST 1991
·
OSTI ID:10137974
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)
·
OSTI ID:10137974
Electronic structure of ordered and disordered alloys in the atomic-sphere approximation
Conference
·
Sat Dec 31 00:00:00 EST 1994
·
OSTI ID:10137974