Structural, electronic, magnetic and thermoelectric properties of Tl₂NbX₆ (X = Cl, Br) variant perovskites calculated via density functional theory

This article presents detailed structural, electronic, magnetic, and thermoelectric properties of two experimentally existing isostructural variant perovskite compounds Tl₂NbX₆ (X = Cl, Br) with the help of first principles calculations. As per requirement of stability in the device applications, the structural and thermodynamic stabilities were, respectively verified by tolerance factor and negative formation energies. The structural parameters in ferromagnetic phase were calculated and found in close agreement with the available experimental results. The electronic nature was found as half metallic from spin polarized calculations of electronic band structures and density of states, where the semiconductor nature was found in the spin down states and metallic nature in the spin up states. The magnetic moments of both the compounds were calculated as 1 μ_B majorly contributed by Nb atom. The Boltzmann transport theory was implemented via BoltzTraP for calculating the spin resolved thermoelectric parameters, such as Seebeck coefficient, electronic and thermal conductivities, and figure of merit. Overall, both the compounds were found suitable for use in spintronics and spin Seebeck effect for energy applications.