Abstract

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 Å for CoMnVSn and 5.82–6.18 Å for CoMnVSb. The calculated magnetic moment M_t of each molecular unit in the half-metal lattice region strictly follows the Slater–Pauling empirical rule M_t = Z_t – 24, where Z_t 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.

中文翻译：

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新型四元赫斯勒合金CoMnVZ（Z = Sn和Sb）的物理性质的第一性原理研究

摘要

通过第一性原理计算系统地研究了两种新型的Heusler四元Heusler合金CoMnVSn和CoMnVSb的物理性能。结果表明，这两种合金的铁磁相的1型结构是最稳定的。它们都在平衡状态下表现出半金属行为，并且其半金属特性在CoMnVSn的晶格区域保持在5.73–6.19Å，CoMnVSb的晶格区域保持在5.82–6.18Å。半金属晶格区域中每个分子单元的计算磁矩M _t严格遵循Slater-Pauling经验法则M _t = Z _t – 24，其中Z _t是价电子数。弹性常数表明两种化合物的机械性能在平衡时是稳定的，并且各向异性因子和三维杨氏模量证实它们具有各向异性。预计CoMnVSn和CoMnVSb合金是自旋电子学中有希望的候选者。