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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 Ba 2 B’RuO 6 (B’= Er, Tm) were investigated through full-potential linearized augmented plane wave method (FP - LAPW) 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: Fm3̄m), and the calculations (GGA + U) showed that the compounds Ba 2 ErRuO 6 is semiconductor and the Ba 2 TmRuO 6 is half-metal. The magneto-optical Kerr effect (MOKE) 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.

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The full potential linearized augmented plane wave method (FLAPW) including the spin-orbit coupling has been used to study the structural, electronic and magnetic properties of GdCo5 compound. The calculations were performed within the local spin density approximation (LSDA) as well as Coulomb corrected LSDA + U approach. The study revealed that the LSDA + U method gave a better representation of the band structure, density of states and magnetic moments than LSDA. It was found that the spin magnetic moment of Co (2c) and Co (3g) atoms in the studied compound is smaller compared to the one in bulk Co. The optical and magneto-optical properties and the magneto-optical Kerr effect have also been investigated.

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The highly successful generalized gradient approximations PBE-GGA and GGA+U were employed to study in addition to the crystal structure, the electronic, magnetic, and optical properties of the double perovskite material noted Ba2GdRuO6. For this purpose, the use of first principle calculation, which is considered a significant tool to investigate the properties of this kind of materials, could provide a better understanding of their possible potential applications. The stability of this new material of cubic form is validated by optimizing its structure, and tolerance factor. The electronic structure of Ba2GdRuO6 shows its semiconductor behavior, which provide band gaps energy values of 1.024 eV and 1.316 eV for both GGA and GGA+U approximations, respectively. The antiferromagnetic phase originated from the strong magnetization between the Gd-4 f and Ru-4d orbitals producing a magnetic moment equal to 3.99 µB. Furthermore, its optical properties exhibit a high optical conductivity of 105(W.cm)−1, an ideal band gap energy, high dielectric constants, and a strong light absorption coefficient in the visible and UV electromagnetic spectrum, making this newly designed material a promising candidate for high optoelectronic performance perovskite solar cells.