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

被引：21

作者：

Qi, Santao ^{[1
]}

Zhang, Chuan-Hui ^{[2
]}

Chen, Bao ^{[1
]}

Shen, Jiang ^{[1
]}

Chen, Nanxian ^{[1
,3
]}

机构：

[1] Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China

[2] Univ Sci & Technol Beijing, Natl Ctr Mat Serv Safety, Beijing 100083, Peoples R China

[3] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2015年 / 225卷

关键词：

Mn2FeAs full-Heusler alloy; Ferrimagnetic; Half-metallic; ELECTRONIC-STRUCTURE; MAGNETIC-PROPERTIES; 1ST PRINCIPLES; HEUSLER ALLOY; SPIN-POLARIZATION; COMPOUND; FERROMAGNETISM; PREDICTION; STABILITY; GA;

D O I：

10.1016/j.jssc.2014.11.026

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

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. (C) 2014 Elsevier Inc. All rights reserved.

引用

页码：8 / 12

页数：5

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