First-principles study of electronic and optical properties of Pbnm orthorhombic SrHfO3

Abstract: The first-principles calculations were carried out to investigate the electronic and optical properties of Pbnm orthorhombic SrHfO3. The equilibrium lattice constants of Pbnm orthorhombic SrHfO3 optimized by the localized density approximation (LDA) are in good agreement with experimental values. Electronic structures of Pbnm orthorhombic SrHfO3 have been studied throughout the calculations of band structure, densities of states (DOS) and charge densities. The band structure shows that Pbnm orthorhombic SrHfO3 has direct band gap. The DOS and charge densities of Pbnm orthorhombic SrHfO3 indicate that bonding between Hf and O is mainly covalent whereas bonding between Sr and O is mainly ionic. The complex dielectric function, refractive index, absorption coefficient, energy-loss spectrum, complex conductivity function and reflectivity of Pbnm orthorhombic SrHfO3 have been predicted. The imaginary and real parts of the calculated complex dielectric function are consistent with the experimental measurements for the amorphous SrHfO3. [ABSTRACT FROM AUTHOR]