Investigation of Electronic Structure, Magnetic, Mechanical, Thermodynamic, Thermoelectric, and Optical Properties of Half‐Metallic V2MnSb and V2FeSb Heusler Alloys

The structural, magnetoelectronic, mechanical, thermodynamical, thermoelectric, and optical properties of V 2 XSb (X = Mn, Fe) alloys are simulated using density functional theory. The structural optimization is done in Hg 2 CuTi prototype structure with F ‐43 m space group and confirms its stability in ferromagnetic state. The generalized gradient approximation and modified Becke–Johnson (mBJ) method are used to depict the half‐metallic nature of these alloys. Using Tran Blaha's mBJ potentials, the estimated indirect bandgap along the symmetry points is 0.54 eV for V 2 MnSb and 0.56 eV for V 2 FeSb. The total spin magnetic moments of V 2 XSb (X = Mn, Fe) are 3 and 2 μB which are in accordance with the Slater–Pauling rule. The mechanical stability reveal the ductile nature. The thermodynamic properties are calculated to determine the effect of temperature and pressure. The optical properties of these Heusler alloys are investigated to determine the absorbing power and optical conductivity. Using Boltzmann transport theory, thermoelectric parameters such as Seebeck coefficient and electrical conductivity are also depicted. The designated compound V 2 XSb (X = Mn, Fe) is unique due to the fact that that it has a high figure of merit (ZT) at both high and low temperatures, which is a beneficial parameter for converting squandered heat energy into beneficial energy that preserves the environment and is free of global warming and other hazardous substances.