Understanding the role of 5d electrons in ferromagnetism and spin-based transport properties of K2W(Cl/Br)6for spintronics and thermoelectric applications

The DFT calculation showed the half-metallic nature of K 2 WCl 6 and K 2 WBr 6 with their high T c . Furthermore, the thermoelectric calculation showed that higher ZT values of K 2 WCl 6 and K 2 WBr 6 originated from ultra-low ke and high PF.