期刊
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
卷 395, 期 -, 页码 81-88出版社
ELSEVIER
DOI: 10.1016/j.jmmm.2015.07.022
关键词
Magnetic properties; Half-metals; Electronic structure; High spin-polarization; Transport properties
资金
- University Grants Commission (UGC), New Delhi [F.41-923/2912 (SR)]
The electronic and magnetic properties of Mn2CuSi and Mn2ZnSi Heusler alloys have been investigated using full-potential linearized augmented plane wave method. The optimized equilibrium lattice parameters in stable F-43m configuration are found to be 5.75 angstrom for Mn2CuSi and 5.80 angstrom for Mn2ZnSi. Spin-resolved calculations show that the Mn atoms at inequivalent Wyckoff positions have different contributions to the total magnetic moment in the unit cell. The anti-parallel magnetic moments of inequivalent Mn atoms sum to an integer with total magnetic moment per unit cell. The 100% spin-polarization at Fermi energy together with the total magnetic moment of 1.0 mu(B) for Mn2CuSi and 2.0 mu(B) for Mn2ZnSi per unit cell, predict that the materials follow M-T=Z(T) - 28 Slater-Pauling rule. Both the materials under study exhibit half-metallicity with an energy gap in the spin-clown channels. In the study, we predict a rather fine value of Seebeck coefficient. Further, the decreasing electrical conductivity with temperature shows a metallic character in spin-up configurations, while the electrical conductivity of spin-clown states follows a semiconductor-like trend. (C) 2015 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据