Single impurity calculations using the quadratic Korringa-Kohn-Rostoker method

The quadratic Korringa-Kohn-Rostoker band theory method is applied to the problem of calculating the electronic states for an impurity atom in an otherwise perfect solid. Some of the advantages of this approach are pointed out, and the results of a trial calculation on a zinc atom embedded in copper...

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Bibliographic Details
Published inSolid state communications Vol. 84; no. 3; pp. 267 - 269
Main Authors Andriotis, A.N., Faulkner, J.S., Wang, Yang
Format Journal Article
LanguageEnglish
Published Oxford Elsevier Ltd 01.10.1992
Elsevier
Subjects
Applied sciences
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron states
Exact sciences and technology
Impurity and defect levels
Metals. Metallurgy
Physics
KKR method
Electronic structure
Impurity
Theoretical study
Transition metal
Copper
Zinc
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Summary:The quadratic Korringa-Kohn-Rostoker band theory method is applied to the problem of calculating the electronic states for an impurity atom in an otherwise perfect solid. Some of the advantages of this approach are pointed out, and the results of a trial calculation on a zinc atom embedded in copper are used to demonstrate the utility of the method.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0038-1098
1879-2766
DOI:10.1016/0038-1098(92)90118-S