Computational study of structural parameters, magnetic properties, half metallicity, and linear optical characteristics of transition-metal oxide double perovskites: Ba₂MnReO₆, Ba₂NiReO₆, and Sr₂MnReO₆

This study evaluated the characteristics of the compounds Ba₂MnReO₆, Ba₂NiReO₆, and Sr₂MnReO₆ from the Double Perovskites family using density function theory. The acquired data suggested that these three compounds are thermodynamically stable under pressures of up to 15 GPa, with bulk modulus surpassing 160 GPa. Furthermore, these compounds exhibited magnetic properties, with total magnetic moments of 3.95, 1.94, and 3.3μ_B for Ba₂MnReO₆, Ba₂NiReO₆, and Sr₂MnReO₆, respectively. In terms of electrical behavior, the three compounds were found to have an energy gap of 2.0, 3.0, and 1.2 eV in the spin-up (majority) channel of Ba₂MnReO₆, Ba₂NiReO₆, and Sr₂MnReO₆, respectively, whereas they exhibited a metallic spin in the spin-down state. Several optical properties of the three compounds were also verified, such as absorption coefficient, refraction and reflection coefficients, optical conductivity, as well as the loss energy.