Structural, Magnetic, Electronic, and Mechanical Properties of a Ferromagnetic Half-Metallic FeMnVAl Heusler Alloy

This work is devoted to the theoretical studies within the framework of the density-functional theory of the structural, magnetic, mechanical, and electronic properties of a FeMnVAl Heusler alloy with different types of the crystal structure and magnetic ordering. It is shown that the disordered ferromagnetic structure of type 4 is the ground state and exhibits an integer value of the magnetic moment, an energy gap at the Fermi level in the “spin-down” channel and 100% spin polarization, which indicates the half-metallic ferromagnetic nature of this crystal lattice. In addition, the structure of type 4 is characterized by the presence of two energy minima on the dependence of the energy on the lattice parameter: a global minimum is the low-magnetic one with a half-metallic ferromagnetic behavior and a local minimum is a high-magnetic one with metallic ferromagnetic behavior. This indicates the possibility of using such a structure in tunable spintronic devices with switchable half-metal–metal behavior.