First-principles study of the (001) surface of cubic SrHfO3and SrTiO3

We have performed first-principles calculations on the (001) surface of cubic SrHfO 3 and SrTiO 3 with SrO and BO 2 (B = Ti or Hf) terminations. Surface structure, partial density of states, band structure, and surface energy have been obtained. For the BO 2 -terminated surface, the largest relaxation appears on the second-layer atoms but not on the first-layer ones. The analysis of the structure relaxation parameters reveals that the rumpling of the (001) surface for SrHfO 3 with SrO termination is stronger than that for SrTiO 3 . For the HfO 2 -terminated surface of SrHfO 3 , the surface state appears near the M point of its band structure.