ElectronicandOpticalPropertiesofCubicSrHfO3

<正> In order to clarify the mechanism of optical transitions for cubic SrHfO3, we have investigated the electronicstructure and optical properties of cubic SrHfO3 using the plane-wave ultrasoft pseudopotential technique based on thefirst-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 theoryof crystal-field and molecular-orbital bonding, we have systematically studied how the optical transitions are affected bythe electronic structure and molecular orbitals.Our calculated complex dielectric function is in good agreement withthe experimental data and the optical transitions are in accord with the electronic structure.