1ST-PRINCIPLES TREATMENT OF DISORDER EFFECTS IN COMPLEX ALLOYS - A STUDY OF BAXK1-XBIO3 AND BAPB1-XBIXO3

被引：79

作者：

BANSIL, A ^{[1
]}

KAPRZYK, S ^{[1
]}

机构：

[1] STANISLAW STASZIC UNIV MIN & MET,INST PHYS & NUCL TECHNIQUES,PL-30059 KRAKOW,POLAND

来源：

PHYSICAL REVIEW B | 1991年 / 43卷 / 13期

关键词：

D O I：

10.1103/PhysRevB.43.10335

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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-T(c) superconducting perovskites Ba(x)Kl-xBiO3 and BaPb(l-x)Bi(x)O3 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.

引用

页码：10335 / 10339

页数：5

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