A first-principles study of half-metallic full-Heusler compound Ti2CoSi

被引：1

作者：

Feng, Lei ^{[1
]}

Wang, Fei ^{[2
]}

Li, Jia ^{[3
]}

Wang, Shuangjin ^{[3
]}

机构：

[1] Hebei United Univ, Qianan Coll, Qianan 064400, Hebei, Peoples R China

[2] Hebei Univ Technol, Inst Power Source & Ecomat Sci, Tianjin 300130, Peoples R China

[3] Hebei Univ Technol, Coll Sci, Tianjin 300130, Peoples R China

来源：

CHINA FUNCTIONAL MATERIALS TECHNOLOGY AND INDUSTRY FORUM | 2013年 / 320卷

关键词：

Half-metal ferromagnet; Heusler alloy; First-principles; Exchange splitting; MAGNETIC-PROPERTIES; CR; SURFACES; MOLECULES; ALLOYS; SOLIDS; MN; FE; GA; GE;

D O I：

10.4028/www.scientific.net/AMM.320.394

中图分类号：

TH [机械、仪表工业];

学科分类号：

0802 ;

摘要：

The electronic structures and magnetic properties of full-Heusler alloy Ti2CoSi with Hg2CuTi-type have been investigated by first-principles calculations. The compound is predicted to be a potential half-metal ferromagnet. The calculations show that there is an energy gap in the minority spin of the band structures whereas the other spin is strongly metallic, which results in a complete spin polarization of the conduction electrons at the Fermi level. The compound has a total magnetic moment of -3.0 mu(B) per unit cell on first-principles calculations which is in excellent agreement with the Slater-Pauling (SP) rule. The magnetic moments of Ti(A) atom and Ti(B) atom which are both larger than that of atom Co(C) are different. This difference comes from different atom coordination surroundings of Ti(A) and Ti(B) atoms in crystal structure.

引用

页码：394 / +

页数：3

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