Structural, electronic and optical properties of SrHfO3 (I4/mcm, Imma, Cmcm, P4/mbm and P4mm) phases

The structural, electronic and optical properties of SrHfO3 phases have been investigated, employing first-principles method, using the plane wave pseudo-potential calculations (PP-PW), based on the density functional theory (DFT) within the local density approximation (LDA). Band structures reveal that I4/mcm, Imma, Cmcm and P4/mbm phases are indirect energy band gap (G–G) semiconductors while P4mm phase is (R–G), a direct band gap material. The analysis of the site and momentum projected densities, valence charge density, bond length, bond population and Milliken charges transfer shows that bonding is of covalent–ionic nature. The optical constants, including the dielectric function, optical reflectivity, refractive index and electron energy loss, are calculated for radiation up to 20 eV.