Abstract
Insight on the structural, electronic, magnetic and thermoelectric properties of Ba2MReO6 (M = In, Gd) compounds has been taken into the examination under density functional theory approach. Formation energy (Delta H-f) calculation resulted in -53.60 eV (Ba2InReO6) and -58.09 eV (Ba2InReO6) which specify that the given compounds are thermodynamically stable. Tolerance factors (tau) of about a unity (0.9) for both materials clarify their cubic stability while high values of cohesive energies have explored strong bonds between the constituent atoms. Structural optimizations support the ferromagnetic stability of both materials with the lattice constants values of 8.20 angstrom, (Ba2InReO6) and 8.37 angstrom, (Ba2InReO6). The spin-based density of states calculations described the half metallicity in both the compounds, where, in spin down state, the semiconducting nature with direct band gap of 2.94 eV and 2.74 eV for Ba2InReO6 and Ba2InReO6 respectively was evaluated from band structure calculation. Total magnetic moments equal to 2.00 mu B (Ba2InReO6) and 9.00 mu B (Ba2InReO6) pose strong ferromagnetism in them. The calculated thermoelectric coefficients support the high electrical and low electronic thermal conductivities and suggest the efficient functioning of the studied compounds at wide range of temperatures (200 K-800 K). Also, high values of Seebeck coefficient (S) and figure of merit (ZT) pretenses their applications for thermoelectric conversions. The overall properties via these first principle calculations opens the possibilities of Ba2MReO6 for their future experimental perceptions with exciting applications in spintronics and green power generation.