First-principles study on the optical properties of SrHfO3 and SrTiO3

The optical properties of cubic SrTiO3 and SrHfO3 has been calculated. 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 SrTiO3 and SrHfO3, the imaginary part of dielectric function ϵ2(ω), the optical absorption coefficient I(ω), the reflectivity R(ω) and the optical conductivity σ(ω) were calculated. The calculated ϵ2(ω) is in agreement with experimental results.