First-principles studies on geometrical structure, electronic properties, and surface stability of tetragonal SrHfO3 (001) surfaces

Two terminations of the tetragonal SrHfO3 (001) surfaces have been investigated using the first-principles density-functional theory within the localized density approximation. The interplanar distances, rumpling parameters, surface band structures, density of states, charge densities, surface energies and stability of the SrO-termination and HfO2-termination have been calculated and analyzed. Results show that two surfaces have the same relaxation characters. Two surfaces demonstrate the reduction of the band gaps with respect to bulk. The charge density distributions near surface have been shown and discussed. The calculated average surface energy of tetragonal SrHfO3 is 1.451 J/m2.