Exploration of lead free half-metallic double perovskites Li2Mo(Cl/Br)6 for spintronic device: DFT-calculations

The intrinsic spin of electrons has revolutionized the various aspects in the field of electronics, like data storage and quantum computing. Magnetic, structural, mechanical, transport and thermoelectric aspects of the Li₂Mo(Cl/Br)₆ double perovskites have been examined using the Wein2k and BoltzTraP code. These compounds having cubic structure with negative enthalpy of formation confirms their thermodynamic stability. The energy versus volume optimization for both ferromagnetic (FM) and antiferromagnetic phases (AFM) indicate AFM state due to greater release of energy in this configuration. Double exchange model p-d hybridization for partial density of states (PDOS) is investigated in band structures and half-metallicity feature is reported. The spin–orbit interaction with hybridization in d states of Mo and integral magnetic moment reveals strong spin polarization. The thermoelectric features (Seebeck coefficient, power factor, and figure of merit, electrical and thermal conductivities) have also been evaluated for utilization of these compounds in spintronics appliances.