Probing the structural, magneto-electronic, thermophysical, and thermoelectric properties of vanadium-based V2MnZ (Z = As, Ga) Heusler alloy: a computational assessment

Abstract

The structural, magneto-electronic, thermophysical and thermoelectric properties of vanadium-based V2MnZ (Z = As, Ga) alloys have been investigated using density functional theory simulation scheme and semiclassical Boltzmann transport methods. First of all, the structural characterization has been performed in ferromagnetic and non-magnetic states which signifies that both the alloys crystallized in C1b type structure with space group F-43m. We also computed the various thermodynamical parameters such as heat capacity (Cv), Debye temperature (θ D), and grüneisen parameter (γ) of these materials, with the help of quasi-harmonic approximation (QHA) at pressures ranging from 0 to 20 GPa and temperatures ranging from 0 to 900 K. We have used the Boltzmann transport theory with the constant relaxation approximation as a basis for calculating various thermoelectric coefficients such as the Seebeck coefficient, power factor, total thermal conductivity and figure of merit. The efficient half-metallicity and thermoelectric responses contribute to spintronics and green energy harvesting technology.