Giant magneto optical properties in the double perovskites Ba₂B'RuO₆(B' = Er, Tm)

This study aimed to investigate new double perovskite oxides in search of new promising functional material with properties of interest for high density storage applications. The crystal structure, magnetic, electronic and magneto-optical properties of the rare-earth-based double perovskites Ba₂B'RuO₆(B' = Er, Tm) were investigated through full-potential linearized augmented plane wave method within the context of density functional theory (DFT) in Wien2k code. We used generalized gradient approximation (GGA) and GGA + U approaches to calculate magneto-optical properties, including spin-orbit coupling due to 4f and 4d-electrons. The obtained DFT-optimized structures was cubic (space group: Fm = 3m), and the calculations (GGA + U) showed that the compounds Ba₂ErRuO₆is semiconductor and the Ba₂TmRuO₆is half-metal. The magneto-optical Kerr effect showed pronounced peaks at angles of 17.7^∘and 5.6^∘for an energy around 0.2 eV for both compounds, which could potentially have important applications in the infrared region or for blue and violet radiation.