A newly proposed full Heusler alloy Ir2VZ(Z=Sn, In) suitable for high-temperature thermoelectric applications: A DFT approach

Abstract

We calculated the structural, electronic, mechanical and thermoelectric properties of the iridium-based, newly proposed Heusler alloys Ir2V (In, Sn). Both alloys have an indirect bandgap at the Fermi level in the spin-down channel, with metallic overlap in the spin-up channel, indicating the presence of half-metallic behavior. The Hubbard interactions contribute to the half-metallic behavior of these alloys. The magnetic moments are estimated using the Slater–Pauling formula, indicating large values of magnetic moments in all alloys with predominant contribution from the V atom. The stability of these alloys is established by their phonon frequencies, as well as formation and cohesive energies. Elastic constants such as Poisson’s ratio, Pugh’s ratio and various types of moduli affirm their mechanical stability and strength. Further, the effect of temperature on spin transport is also reported. These materials are prospective candidates for high-temperature thermoelectric applications, according to an analysis of high Curie temperatures and various transport coefficients.