Density functional study of the half-metallic ferromagnetism in Co-based Heusler alloys Co2MSn (M = Ti, Zr, Hf) using LSDA and GGA

被引:29
作者
Aguayo, Aaron [1 ]
Murrieta, Gabriel [1 ]
机构
[1] Univ Autonoma Yucatan, Fac Matemat, Merida 97110, Yucatan, Mexico
关键词
Half-metallic ferromagnetism; Band structure; First principle; ELECTRONIC-STRUCTURE; MAGNETIC-PROPERTIES; STATE PROPERTIES; CO2TISN; NI;
D O I
10.1016/j.jmmm.2011.06.038
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The half-metallic state in the Heusler alloys Co2MSn (M = Ti, Zr, Hf) was studied by means of first principles calculation, using both, the Local Spin Density Approximation (LSDA) and the Generalized Gradient Approximation (GGA) to the exchange-correlation energy. While the GGA calculation shows that the three alloys are half-metallic ferromagnets, the LSDA results show that they are ferromagnetic but not half-metallic systems. The difference between the exchange-correlation functionals is analyzed through the electronic structure of the alloys. The origin of the gap in the minority spin channel for GGA calculations is discussed. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码:3013 / 3017
页数:5
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