First-principles calculations of the electronic structure and magnetic properties of 3d transition-metal impurities in bcc and amorphous iron

O. Yu Kontsevoi*, V. A. Gubanov

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

We present the results of the first-principles calculations of electronic structure, magnetic moments, and effective-exchange-interaction parameters for 3d impurities in ferromagnetic bcc and amorphous iron as obtained by the self-consistent tight-binding linear-muffin-tin-orbital recursion method. Impurities in bcc Fe have been modeled both in the single-site approximation and taking into account up to four shells of the nearest-to-the-impurity neighbors. The results for crystalline iron agree well with the previous more precise Korringa-Kohn-Rostoker Green's function calculations [Phys. Rev. B 40, 8203 (1989)], and confirm the sufficient accuracy of the method developed. The perturbations of electronic states for Fe atoms in different coordinational shells around impurity are considered. Peculiarities of impurity electronic states in amorphous Fe and their influence on magnetic behavior of the system are discussed. The role of impurities in possible stabilization of ferromagnetic ordering in amorphous Fe is investigated in terms of effective-exchange-interaction parameters calculated for the nearest-to-impurity host atoms.

Original languageEnglish (US)
Pages (from-to)15125-15131
Number of pages7
JournalPhysical Review B
Volume51
Issue number21
DOIs
StatePublished - Jan 1 1995

ASJC Scopus subject areas

  • Condensed Matter Physics

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