Abstract
The site preference, electronic structure and magnetism of a newly discovered Heusler alloy Mn2RuSn have been investigated. The Hg2CuTi-type (XA) structure is found to be energetically favored in Mn2RuSn. Mn2RuSn is a normal ferrimagnetic metal at equilibrium lattice constant, but with 2% contraction of the lattice, it becomes a half-metal with a spin moment of 2μB. A tetragonal martensitic transformation is predicted in Mn2RuSn. The total moment of the tetragonal phase is near zero, which results in a large ΔM between the saturation moments of martensite and austenite. Finally, in tetragonal Mn2RuSn, a high spin polarization ratio of 93% is predicted. These properties make Mn2RuSn a potential candidate for spintronics materials.
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