Room temperature half metallic ferromagnetism due to Os/Ir(5d) in double perovskites

The recent development of electronic devices and control over their electro-magnetic and thermoelectric characteristics via electron spin has attracted a significant attention. Herein, we have addressed magnetic and thermoelectric calculations of K₂MZ₆ (M = Os, Ir, and Z = Cl, Br) by quantum simulations. By comparing energies in antiferromagnetic, and ferromagnetic states, it turns out that lower energy corresponds to ferromagnetic (FM) states. Further, to confirm structural stability of FM state, tolerance factor was utilized. The Curie temperature has been reported by Heisenberg classical model. Moreover, the band structures (BS) and density of states (DOS) were analyzed to categorize half metallic (HM) ferromagnetism. To deeply understand the governing Half metallic ferromagnetism, the partial DOSs was tackled by p-d hybridization, exchange energies, and double-exchange model. The system is 100% spin polarized which is assured by integer magnetic moment.