Electronic Structure and Ordering Degree in Fe3Al Alloy Doped with Transition Metals. Ab Initio Study
A. Goa and L. Dobrzyńskia, b
aFaculty of Physics, University of Białystok, Lipowa 41, 15-424 Białystok, Poland
bNational Centre for Nuclear Research, Andrzeja Sołtana 7, 05-400 Otwock, Poland and, Faculty of Mathematics and Natural Sciences. College of Sciences, Cardinal Stefan Wyszyński University, Wóycickiego 1/3, 01-938 Warszawa, Poland
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Fe3Al alloy crystallizes in DO3-type structure. In the perfectly ordered alloy there are two nonequivalent sublattices (A,C) and B, which are occupied by Fe atoms, whereas all D sites are taken by metalloid. Such perfect ordering is, however, difficult to achieve experimentally, and some disorder between B-D as well as (A,C)-D sublattices typically appears in real samples. This disorder modifies strongly electronic structure and magnetic properties. The aim of this contribution is to investigate total energy dependence of atomic exchange of sites between B-D and (A,C)-D positions in Fe3Al as well as in alloys doped with transition metals using ab-initio technique. Furthermore, dependence of electronic and magnetic properties of Fe3Al-based alloys on the crystallographic ordering is thoroughly investigated.
DOI: 10.12693/APhysPolA.121.1124
PACS numbers: 71.20.Be, 75.50.Bb