Insight into electronic and optical properties of Eu⁺²-doped CaTiO₃ from GGA+U calculations

We have carried an analytical review of electronic and optical properties of bulk and slab CaTiO₃:Eu⁺² by employing the first-principle calculations that are linked with Density Functional Theory (DFT). The properties of bulk and slab have been explored using the generalized gradient approximation with the Hubbard parameter (GGA ​+ ​U) approach. Electronic properties, such as band structure, total and partial density of states (TDOS and PDOS) have been calculated for bulk and slab CaTiO₃:Eu⁺². Based on the obtained results, the direct band gaps are examined for both bulk and slab with bandgap values 2.839eV and 0.289eV respectively. Besides, the transitions are also observed which are mainly due to O-p, Eu-f, Ti-d, and Eu-d for both bulk and slab. The role of band structure calculation, regarding optical properties, is discussed. Plasmon-energy is the main reason for peaks of the energy loss function,12.5 ​eV, for both bulk and slab. The static values of dielectric functions, absorption coefficient, and refraction are also calculated. Our results revealed that slab CaTiO3:Eu+2 material is more suitable for optical devices due to its direct bandgap nature and small bandgap value (0.289eV).