Structural, electronic, magnetic, and optical properties of a novel double perovskite Ba2GdRuO6

Abstract

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 Ba 2 GdRuO 6. 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 Ba 2 GdRuO 6 shows its semiconductor behavior, which provides 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-4f and Ru-4d orbitals producing a magnetic moment equal to 3.99μ B . Furthermore, its optical properties exhibit a high optical conductivity of 105(Ω. 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.