First-principles study on the ferrimagnetic half-metallic Mn2FeAs alloy

被引：0

作者：

Qi, Santao ^{[1
]}

Zhang, Chuan-Hui ^{[2
]}

Chen, Bao ^{[1
]}

Shen, Jiang ^{[1
]}

Chen, Nanxian ^{[1
,3
]}

机构：

[1] Institute for Applied Physics, University of Science and Technology Beijing, Beijing,100083, China

[2] National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing,100083, China

[3] Department of Physics, Tsinghua University, Beijing,100084, China

来源：

Journal of Solid State Chemistry | 2015年 / 225卷

关键词：

Magnetic moments - Metals - Ferrimagnetism - Spin polarization - Manganese alloys - Electronic structure - Lattice constants;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Mn-based full-Heusler alloys are kinds of promising candidates for new half-metallic materials. Basing on first principles, the electronic structures and magnetic properties of the Mn2FeAs full-Heusler alloy have been investigated in detail. The Hg2CuTi-type Mn2FeAs compound obeys the Slater-Pauling rule, while the anti-parallel alignment atomic magnetic moments of Mn locating at different sites indicate it a ferrimagnetic alloy. The calculated spin-down bands behave half-metallic character, exhibiting a direct gap of 0.46 eV with a 100% spin polarization at the Fermi level. More studies show the compound would maintain half-metallic nature in a large range of variational lattice constants. We expect that our calculated results may trigger Mn2FeAs applying in the future spintronics field. © 2014 Elsevier Inc. All rights reserved.

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页码：8 / 12