Investigation of physical properties of MgVPt2, MgV2Pt andMg2VPt alloys by Ab-initio

In this study, the structural, electronic, mechanical, and thermodynamic properties of the Mg2VPt inverse Heusler alloy were systematically investigated using density functional theory (DFT). The stable lattice constant in the F-43m space group was found to be 6.352 Å. The calculated elastic constants (C11 = 137.78 GPa, C12 = 105.42 GPa, C44 = 34.44 GPa) and derived mechanical moduli (B = 116.20 GPa, G = 25.43 GPa, E = 71.10 GPa) confirm that the alloy is mechanically stable and exhibits ductile behavior. The Poisson's ratio was calculated to be 0.40, and the Debye temperature was estimated as 242.33 K. The average sound velocity was determined to be 2051.65 m/s. Thermodynamic properties, including heat capacity, vibrational energy, free energy, and entropy, were examined over the temperature range of 0– 800 K. Spin-polarized electronic structure calculations were performed, and the band structure and density of states (DOS) were plotted. The differences observed between spin-up and spin- down states in the band structure indicate a possible half-metallic character of the alloy. The total magnetic moment was found to be 1.00 μB per formula unit. These findings suggest that Mg2VPt is a promising candidate for future magnetic and electronic device applications.