ELECTRONIC STRUCTURE AND HALF-METALLICITY OF HEUSLER ALLOY Mn2RhAl

被引：3

作者：

Li, Songtao ^{[1
]}

Liu, Yang ^{[1
]}

Ren, Zhi ^{[1
]}

Zhang, Xiaohong ^{[1
]}

Liu, Guodong ^{[2
]}

机构：

[1] North China Elect Power Univ, Sch Math & Phys, Baoding 071003, Peoples R China

[2] Hebei Univ Technol, Sch Mat Sci & Engn, Tianjin 300130, Peoples R China

来源：

INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2013年 / 27卷 / 27期

基金：

美国国家科学基金会;

关键词：

Heusler alloy; electronic structure; half-metal; site preference; MAGNETIC-PROPERTIES; 1ST PRINCIPLES; FERRIMAGNETISM; COMPOUND; GA; GE;

D O I：

10.1142/S0217979213501610

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The site preference, electronic structure and magnetic properties of Mn2RhAl have been studied by first-principles calculations. Both the Cu2MnAl-structure and the Hg-2 CuTitype have been tested. For the compound Mn2RhAl, the Hg-2 CuTi structure is the more stable one with a lattice parameter of 5.80 A. The Mn2RhAl alloy is predicted to be a half-metal with 100% spin polarization of the conduction electrons at the Fermi level (E-F). The calculated total magnetic moment is 2.00 mu B per unit cell, which is in line with the Slater-Pauling curve of M-t - Z(t)-24. The Mn(A) and Mn(B) atom-projected spin moments are -1.54 mu B and 3.16 mu B, respectively. The resulting moment is mainly determined by the antiparallel aligned Mn(A) and Mn(B) spin moment. Whereas, the small spin magnetic moment of Rh is small and only 0.38 mu B and the Al atom is almost nonmagnetic. Such an alloy may be a promising material for future spintronics devices.

引用

页数：7

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