Impact of 5d electrons on half metallic ferromagnetism, and thermoelectric properties of Cs2Z(Cl/Br)6 (Z = Os, Ir) for spintronic applications

Half metallicity is an appealing platform for emerging spintronic applications. The researchers are focusing to find out the best material for such an application. Here, we present the role of 5d electrons on half metallicity ferromagnetism of variant double perovskite Cs2Z(Cl/Br)6 (Z = Os, Ir) for spintronic performance using the density functional theory (DFT). The investigation of structural, electronic, magnetic, and thermoelectric characteristics has been done by using Wien2k and BoltzTrap package. The volume versus energy optimization and tolerance factor reveals that ferromagnetic states shows efficient stability than an anti-ferromagnetic state. The information about half metallicity was collected from the band structure and density of states. The half-metallic ferromagnetism is explained by exchange constants and a double exchange mechanism. Finally, different parameters of thermoelectric performance are calculated including power factor, Seebeck coefficient, thermal and electrical conductivities.