First principles analysis of novel half Heusler alloys VPdZ (Z = Ge, Sn) for thermodynamic, spintronics and optoelectronic applications

Abstract

In this study, we employ first principles methods based on density functional theory (DFT) to explore the structural stability, electronic, mechanical, optical, thermodynamic properties, and lattice dynamics of VPdZ (Z = Ge, Sn) half Heusler alloys. Our structural analysis indicates that these alloys are stable in a ferromagnetic phase and fall under the cubic space group number (216 F-43 m). The electronic band structure shows that both alloys exhibit half-metallic behavior, with indirect energy gaps of 0.651 eV for VPdGe and 0.462 eV for VPdSn in the spin-down channel. The calculated magnetic moments align well with the Slater Pauling rule. Mechanical properties, including Pugh’s ratio (B/G), suggest that VPdGe is ductile, while VPdSn is brittle. Among the VPdZ (Z = Ge, Sn) half Heusler alloys, VPdSn stands out for its excellent photon conductivity at low energy, making it a promising candidate for optoelectronic applications. Lattice dynamics studies confirm the dynamic stability of these materials, reinforcing their potential for future use in solid-state electronics and renewable energy technologies.