LAUSR

In this article, we have systematically investigated the structural, electronic, magnetic, and spin-based thermoelectric properties of K2W(Cl/Br)6 by first-principles calculation. The obtained negative formation energy confirmed the thermodynamic stability of K2W(Cl/Br)6, while the tolerance factor calculation showed their cubic phase stability. In addition, we have estimated the elastic constants which confirmed the mechanical stability of K2W(Cl/Br)6. Further, the spin-polarized band structure and density of states calculations revealed the half-metallic nature with high Curie temperature (Tc) values of 613 K and 597 K for K2WCl6 and K2WBr6, respectively. Moreover, we have studied the temperature variation of thermoelectric properties such as kl, σ, ke, S, PF, and ZT. Such results showed that higher ZT values for spin-down channels are obtained from ultra-low ke, and high PF. Therefore, K2W(Cl/Br)6 are viable thermoelectric and spintronic materials.