First-Principles Study of the Physical Properties of the New Quaternary Heusler Alloy CoMnVZ (Z = Sn and Sb)

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.