화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.109, No.26, 12909-12913, 2005
First-principles study of the (001) surface of cubic SrHfO3 and SrTiO3
We have performed first-principles calculations on the (001) surface of cubic SrHfO3 and SrTiO3 with SrO and BO2 (B = Ti or Hf) terminations. Surface structure, partial density of states, band structure, and surface energy have been obtained. For the BO2-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 SrHfO3 with SrO termination is stronger than that for SrTiO3. For the HfO2-terminated surface of SrHfO3, the surface state appears near the M point of its band structure.