Abstract
The electronic structures, magnetic properties and mechanical stability of three configurations of a promising half-metallic quaternary Heusler compound CoMnVTe were systematically and comprehensively studied by the first-principle calculations. The results show that type-I and type-II configurations present half-metallic behavior with 100% spin polarization. Especially the type-I configuration has the most stable structure among these three configurations. The type-I, type-II configurations can maintain the half-metallic character within the lattice constant 5.47–6.12 Å and 5.82–6.23 Å, respectively. Anisotropy factor and three-dimensional (3D) Young’s modulus indicate that these three configurations of CoMnVTe compound are anisotropic. The type-I and type-II configurations own stable mechanical properties in some and all half-metallic lattice constant regions, respectively. The test results of strong correlation correction show that the U value has a visible effect on the half-metallic properties of the title compound. The (001)@VTe and (111)@V surfaces of type-I configuration also have half-metallic properties. The robust half-metallic properties and mechanical stability make the quaternary Heusler compound CoMnVTe a promising candidate for spintronic devices.