First-principles treatment of disorder effects in complex alloys: A study of Ba sub x K sub 1 minus x BiO sub 3 and BaPb sub 1 minus x Bi sub x O sub 3

Journal Article · Wed May 01 04:00:00 EDT 1991 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.43.10335· OSTI ID:5689746

Bansil, A; Kaprzyk, S ^[1]

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1. Department of Physics, Northeastern University, Boston, Massachusetts 02115 (USA)

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-{ital T}{sub {ital c}} superconducting perovskites Ba{sub {ital x}}K{sub 1{minus}{ital x}}BiO{sub 3} and BaPb{sub 1{minus}{ital x}}Bi{sub {ital x}}O{sub 3} is discussed. KKR-CPA results for {ital x}=0.1,0.2,...,0.9, as well as for the limiting single-impurity cases {ital x}=0.0 and {ital 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.

• DOE Contract Number: FG02-85ER45223
• OSTI ID: 5689746
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 43:13; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
ALKALI METAL COMPOUNDS
ALKALINE EARTH METAL COMPOUNDS
BAND THEORY
BARIUM COMPOUNDS
BARIUM OXIDES
BISMUTH COMPOUNDS
BISMUTH OXIDES
CHALCOGENIDES
ELECTRONIC STRUCTURE
FUNCTIONS
GREEN FUNCTION
HIGH-TC SUPERCONDUCTORS
LEAD COMPOUNDS
LEAD OXIDES
OXIDES
OXYGEN COMPOUNDS
POTASSIUM COMPOUNDS
POTASSIUM OXIDES
SELF-CONSISTENT FIELD
SUPERCONDUCTORS