First-principles calculations on electronic, chemical bonding and optical properties of tetragonal SrHfO 3

Abstract

Electronic, chemical bonding and optical properties of tetragonal SrHfO 3 were investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory (DFT). The optimized equilibrium lattice parameters of tetragonal SrHfO 3 are in good agreement with experimental values. Band structure, densities of states (DOS), charge densities and molecular-orbital bonding structure of tetragonal SrHfO 3 have been obtained. The band structure shows that tetragonal SrHfO 3 has direct band gap. The DOS and charge densities indicate that bonding between Hf and O is mainly covalent due to Hf 5d and O 2p hybridization and that bonding between Sr and O is mainly ionic. The complex dielectric function, absorption coefficient, energy-loss spectrum, complex conductivity function and reflectivity of tetragonal SrHfO 3 have been predicted. The imaginary and real parts of the calculated complex dielectric functions are consistent with the experimental observations.