The influence of boron impurities on the electronic states and magnetic behaviour of BCC iron: Self-consistent LMTO recursion calculations

O. Yu Kontsevoi, R. F. Sabiryanov, O. N. Mryasov, V. A. Gubanov

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

The generalization of the tight-binding linear-muffin-tin-orbital recursion method for impurity electronic-structure calculations, which takes into account the influence of the nearest neighbour atoms in self-consistent way, is presented. The calculations for boron impurities in BCC iron have been performed and used for the investigation of magnetic behaviour of iron atoms in four nearest-neighbour shells. It is shown that the impurity significantly influences the states of first coordination shell atoms, but does not significantly change their magnetic moments. The mechanisms of magnetic interactions between the impurity and the matrix are discussed, based on the calculated results.

Original languageEnglish (US)
Article number010
Pages (from-to)997-1006
Number of pages10
JournalJournal of Physics: Condensed Matter
Volume6
Issue number5
DOIs
StatePublished - Dec 1 1994

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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