First principles study on the optical properties of cubic CaTiO3

Abstract

Optical properties of cubic CaTiO3 is presented. The full potential linearized augmented plane wave method is used and exchange-correlation effects are treated by the generalized gradient approximation. In order to understand the optical properties of CaTiO3, the imaginary part of dielectric function ε2(ω), the optical absorption coefficient I(ω), the reflectivity R(ω) and optical conductivity σ(ω) were calculated. The calculated ε2(ω) and R(ω) are in agreement with the experimental results.