Site preference and electronic structure of Mn2RuSn: A theoretical study
Site preference and electronic structure of Mn2RuSn: A theoretical study
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DOI：
10.1016/j.jmmm.2014.04.064
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发表时间：
2014-09
影响因子：
2.7
通讯作者：
Jianguo Chen;Hongzhi Luo;Pengzhong Jia;F. Meng;Guodong Liu;Enke Liu;Wenhong Wang;Guangheng Wu-
中科院分区：
文献类型：
--
作者：
Jianguo Chen;Hongzhi Luo;Pengzhong Jia;F. Meng;Guodong Liu;Enke Liu;Wenhong Wang;Guangheng Wu-
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 ΔMbetween 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.
