First Principle Analysis of Novel Half Heusler Alloys VPdZ (Z= Ge, Sn) for thermodynamic, spintronics and optoelectronic applications

Abstract: This study explores the structural stability, elastic, mechanical, electronic, thermophysical, magnetic, optical and lattice dynamic properties of VPdZ (Z= Ge, Sn) half Heusler alloys using density functional theory. The alloys show stability in type-{\alpha} ferromagnetic phase and have half-metallic band topologies. The half-metallic feature is indicated by the spin-polarized behavior that is revealed by the detailed profiles of the electronic band structures. According to the electronic band profiles both alloys are half-metallic, with indirect energy gaps in the spin down channel of 1.10 eV and 1.02 eV for VPdGe and VPdSn half Heusler alloys respectively. The Quasi-Harmonic Debye model helps study thermodynamic parameters, and the magnetic moment values align with the Slater-Pauling rule. The alloys have potential applications in thermodynamic, spintronic, and optoelectronic fields.