First-principles treatment of disorder effects in complex alloys: A study of and
- 1 May 1991
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 43 (13) , 10335-10339
- https://doi.org/10.1103/physrevb.43.10335
Abstract
We have developed a self-consistent Korringa-Kohn-Rostoker coherent-potential-approximation (KKR-CPA) approach to treat multiatom-per-unit-cell systems in order to study disorder effects in complex materials on a first-principles basis. Electronic structure of the high- superconducting perovskites and is discussed. KKR-CPA results for x=0.1,0.2,...,0.9, as well as for the limiting single-impurity cases x=0.0 and x=1.0 are used to delineate rigid-band and non-rigid-band effects in the spectrum. McMillan-Hopfield parameters over the entire composition range are presented.
Keywords
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