Theoretical calculations on electronic structure and optical properties of orthorhombic SrHfO₃ in Cmcm space group

Electronic structure and optical properties of Cmcm orthorhombic SrHfO₃ were computed, using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory (DFT). The equilibrium lattice parameters of orthorhombic SrHfO₃ are in good agreement with experimental values. The band structure, the densities of states (DOS) and charge densities of Cmcm orthorhombic SrHfO₃ have been obtained. The band structure shows that Cmcm orthorhombic SrHfO₃ has direct band gap. The charge densities of Cmcm orthorhombic SrHfO₃ indicate that bonding between Hf and O is mainly covalent whereas the bonding between Sr and O is mainly ionic. The complex dielectric function, refractive index and absorption coefficient of Cmcm orthorhombic SrHfO₃ have been predicted. The imaginary and real parts of the calculated complex dielectric function are close to the results of experimental measurements.