Exploring the electronic structure, optical and magnetic nature in Sr2UXO6 (X = Fe, & Ni) double perovskites: First-principles study

The electronic, and magneto-optical properties of Sr2UXO6 (X = Fe, & Ni) double perovskite materials, in the monoclinic structure, were calculated employing the full-potential Linearized augmented plane wave (FP-LAPW) approach based on the density functional theory (DFT). The results reveal that Sr2UFeO6 is half-metallic and anti-ferromagnetic, whereas Sr2UNiO6 is semiconducting and ferromagnetic. The spin-polarized linear optical features, including the dielectric functions, absorption coefficients, energy loss functions, reflectivity coefficient, and refractive indexes, have been calculated and analyzed in the energy range of 0–14 eV. The study reveals that both materials exhibit transmission at low energies, making them promising candidates for optoelectronic applications. Moreover, the presence of distinct absorption and reflectivity peaks suggests potential applications in tunable optical devices and sensors. The dispersion characteristics of the refractive index open up new possibilities for developing novel photonic materials.