Eur. Phys. J. B 59, 1-8 (2007)
https://doi.org/10.1140/epjb/e2007-00263-7

Electronic structure and the site preference of manganese in Fe₃Si alloy

¹ Institute of Experimental Physics, University of Bialystok, ul. Lipowa 41, 15-424 Białystok, Poland
² Institute of Molecular Physics, Polish Academy of Science, ul. Smoluchowskiego 17, 60-179 Poznań, Poland
³ The Soltan Institute for Nuclear Studies, 05-400 Otwock-Świerk, Poland

Corresponding author: ^a annago@alpha.uwb.edu.pl

Received: 12 March 2007
Revised: 24 July 2007
Published online: 5 October 2007

Abstract

Ab initio calculations of the magnetic properties and site preference of Mn in Fe_3-xMn_xSi 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.