Transition-metal impurities in CoGa

G. A. Benesh*, Donald E Ellis

*Corresponding author for this work

Research output: Contribution to journalArticle

34 Scopus citations

Abstract

Self-consistent embedded cluster models are developed to describe the electronic structure of CoGa, and of isolated transition-metal impurities (Ti, V, Cr) in CoGa. First-principles local-density theory is used in a variational linear combination of atomic orbitals framework to obtain effective charge and spin configurations of host and impurity atoms. 9, 15, and 27 atom clusters are considered; charge configurations are somewhat sensitive to cluster size, and spurious spin polarization of peripheral Co atoms is observed in the smaller clusters. The large-cluster results are consistent with experimental interpretations.

Original languageEnglish (US)
Pages (from-to)1603-1611
Number of pages9
JournalPhysical Review B
Volume24
Issue number4
DOIs
StatePublished - Jan 1 1981

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ASJC Scopus subject areas

  • Condensed Matter Physics

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