First-Principles Study of the Physical Properties of the New Quaternary Heusler Alloy CoMnVZ (Z = Sn and Sb)
Zhou H.-J.1, Huang H.-M.1, Luo S.-J.1
1School of Science, Hubei University of Automotive Technology, Shiyan, China
Email: smilehhm@163.com
Поступила в редакцию: 10 августа 2020 г.
Выставление онлайн: 9 ноября 2020 г.
The physical properties of two new quaternary Heusler alloys CoMnVSn and CoMnVSb were systematically studied by using first-principles calculation. The results show that the type-1 structures of ferromagnetic phase for these two alloys are the most stable. They all exhibit half-metallic behavior at equilibrium, and their half-metallic characteristics are maintained in the lattice region of 5.73-6.19 Angstrem for CoMnVSn and 5.82-6.18 Angstrem for CoMnVSb. The calculated magnetic moment Mt of each molecular unit in the half-metal lattice region strictly follows the Slater-Pauling empirical rule Mt=Zt-24, where Zt is the number of valence electrons. The elastic constants show that the mechanical properties of the two compounds are stable at equilibrium, and the anisotropy factor and three-dimensional Young's modulus confirm that they have anisotropy. It is expected that the CoMnVSn and CoMnVSb alloys are promising candidates in spintronics. Keywords: quaternary Heusler alloy, electronic structure, half-metal, first principles.
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