Electronic structure and the site preference of manganese in Fe 3 Si alloy

A. Go (), M. Pugaczowa-Michalska and L. Dobrzyński

The European Physical Journal B: Condensed Matter and Complex Systems, 2007, vol. 59, issue 1, 1-8

Abstract: Ab initio calculations of the magnetic properties and site preference of Mn in Fe 3-x Mn x Si were carried out using density functional theory and employing the TB-LMTO-ASA method. Qualitative agreement with the experimental results is obtained for site preference as well as for total and local magnetic moments. It is postulated that short-range order would explain observed discrepancies between theoretical and experimental results. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007

Keywords: 71.20.Be Transition metals and alloys; 75.50.Bb Fe and its alloys; 71.20.Lp Intermetallic compounds (search for similar items in EconPapers)
Date: 2007
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DOI: 10.1140/epjb/e2007-00263-7

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