Abstract
The full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT) is employed to probe the optical and electronic features of Ba1-xCexTiO3 (x = 0%, 5.55%, 12.5%, 25% and 50%) perovskite oxides. The effect of Ce doping on the band structure (BS) and optical spectra of cubic BaTiO3 compound has been explored. The outcomes of this work unveil the indirect-band semiconducting nature of Ba1-xCexTiO3(x = 0%), which becomes direct after Ce doping. Moreover, the width of band gap (E-g) narrows with the upsurge of Ce concentration in BaTiO3. The optical behavior of Ba1-xCexTiO3 compounds is estimated through refractive index, reflectivity, dielectric constant, optical conductivity and absorption coefficient. The controlled reduction in E-g of BaTiO3 with rise in concentration of Ce is a useful tool to make this compound promising for optical and optoelectronic devices.