查看文章

Systematic investigation of impact of electronic structure and magnetism, on the thermoelectric properties of new Zr₂NiZ (Z = Al, Ga) Heusler alloys are determined using density functional theory calculations. Half-metallicity with ferromagnetic character is supported by their 100% spin polarisations at the Fermi level. Magnetic moment of ∼3 μ_B is according to the Slater-Puling rule, enables their practical applications. Electron density plots are used to analyse the nature of bonding and chemical composition. Boltzmann's theory is conveniently employed to investigate the thermoelectric properties of these compounds. The analysis of the thermal transport properties specifies the Seebeck coefficient as 25.6 μV/K and 18.6 μV/K at room temperature for Zr₂NiAl and Zr₂NiGa, respectively. The half-metallic nature with efficient thermoelectric coefficients suggests the likelihood of these materials to have application in …