Transition-metal impurities in CoGa

G. A. Benesh*, Donald E Ellis

*Corresponding author for this work

Research output: Contribution to journalArticle

34 Citations (Scopus)

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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transition metals
impurities
atoms
configurations
electronic structure
orbitals
polarization

ASJC Scopus subject areas

  • Condensed Matter Physics

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Benesh, G. A. ; Ellis, Donald E. / Transition-metal impurities in CoGa. In: Physical Review B. 1981 ; Vol. 24, No. 4. pp. 1603-1611.
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Transition-metal impurities in CoGa. / Benesh, G. A.; Ellis, Donald E.

In: Physical Review B, Vol. 24, No. 4, 01.01.1981, p. 1603-1611.

Research output: Contribution to journalArticle

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AU - Benesh, G. A.

AU - Ellis, Donald E

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N2 - 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.

AB - 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.

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