Electronic structure and the site preference of manganese in Fe<Subscript>3</Subscript>Si alloy

Ab initio calculations of the magnetic properties and site preference of Mn in Fe<Subscript>3-x</Subscript>Mn<Subscript>x</Subscript>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