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

. 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.