Structural, magnetic, and optoelectronic study of the scandium and yttrium based barium ruthenate double perovskites

Barium ruthenium-based double perovskites Ba 2 ScRuO 6 and Ba 2 YRuO 6 are investigated in the cubic phase in the Fm-3m space group through density functional theory utilizing GGA, [Formula: see text], and [Formula: see text] potentials. [Formula: see text] is found as an effective potential for the treatment of these perovskites. The optimized magnetic structures reveal that both compounds are antiferromagnetic (AFM) in nature. The electronic band profiles and total density of states in the AFM phase and electrical conductivities show that these perovskites are semiconductors. The estimated bandgaps of Ba 2 ScRuO 6 and Ba 2 YRuO 6 are 0.4[Formula: see text]eV and 0.5[Formula: see text]eV, respectively. Optical properties show promising optical applications in the infrared zone of the electromagnetic spectrum for both perovskites.