Abstract
•Above room temperature half metallic ferromagnetism.•Quantum spin of electrons leading the charge with multifunctional properties.•Exchange mechanism certifies the ferromagnetism by electron spin rather than clustering.•Half metallic ferromagnetism and 100% spin polarization.
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.