Electronic and Optical Properties of Cubic SrHfO3

In order to clarify the mechanism of optical transitions for cubic SrHfO₃, we have investigated the electronic structure and optical properties of cubic SrHfO₃ using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The ground-state properties, obtained by minimizing the total energy, are in favorable agreement with the previous work. From the band structure and charge densities as well as the theory of crystal-field and molecular-orbital bonding, we have systematically studied how the optical transitions are affected by the electronic structure and molecular orbitals. Our calculated complex dielectric function is in good agreement with the experimental data and the optical transitions are in accord with the electronic structure.