Investigation of optoelectronic and magnetic properties of novel Ba2UXO6 (X = Co, Mn) double perovskites: For ecological advance energy applications

The electronic, optical, and magnetic characteristics of Ba2UXO6 2 UXO 6 (X = Co and Mn) materials in the Fm-3m phase group have been calculated. The electronic nature was predicted from the density of states and electronic band structures investigation. The electronic analysis predicts that both materials are half-metallic. The indirect energy band gap for Ba2UCoO6 2 UCoO 6 is 0.9 eV (in spin-up), and for Ba2UMnO6, 2 UMnO 6 , it is 2.3 eV (in spin-down). The magnetic moments characterize their magnetic nature and for Ba2UCoO6 2 UCoO 6 and Ba2UMnO6 2 UMnO 6 they were predicted to be 3 (mu B) B ) and 5 (mu B), B ), respectively; the integral value of these total moments, along with the stable volume optimization plots in their ferromagnetic state, validate the materials' ferromagnetic nature. The half-multicity along with the ferromagnetic nature make these materials potential for spintronic. The electron energy loss function, index of refraction, coefficients of reflection and absorption, the real and imaginary parts of complex dielectric functions, and other optical characteristics. The optical computations are performed between 0 and 14 eV energies. The energy band gaps, absorption, and reflectivity coefficient results suggest that the materials are good for optoelectronics, such as solar cells and photovoltaic applications.