First-Principles Study of Electronic and Optical Properties of Y_1-xCa_xTiO₃ (x=0, 0.25, 0.5, 0.75)

The full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA) is applied to study the electronic and optical properties of perovskite-type compounds Y_1-xCa_xTiO₃. The lattice parameters, magnetic moment, band structure, density of states and optical conductivity are obtained. The results show that the Ca ion plays an important role in the electronic properties and optical responses. Moreover, the optical properties including the dielectric function, absorption spectrum, extinction coefficient, energy-loss spectrum and refractive index are also discussed.