Theoretical investigations of mechanical, magnetic and thermoelectric properties of Zr2VX(X= Al, Ga, In) full Heusler alloys

Abstract

Density-functional-theory calculations were carried out to elucidate the structural, magnetic, and thermoelectric properties of the full-Heusler compounds Zr₂VX (X = Al, Ga, In). All three compounds adopt the cubic L2₁ structure (space group Fm $\bar{3}$ m) and satisfy the Born–Huang criteria, with elastic moduli that place them in the ductile regime. Spin-polarized electronic-structure analysis predicts ferromagnetic ordering and Curie temperatures well above ambient, underscoring their promise for spintronic devices. Boltzmann-transport calculations (constant-relaxation-time approximation) further indicate competitive thermoelectric performance; in particular, Zr₂VGa attains a room-temperature figure of merit ZT ≈ 2.4, markedly higher than values reported for most Heusler systems studied to date. The synergy of mechanical robustness, high-temperature ferromagnetism, and sizeable ZT highlights Zr₂VX alloys as versatile candidates for multifunctional energy and spin-electronic applications.