First-principles study of the (001) surface of cubic CaTiO3 -: art. no. 035411

We present first-principles calculations on the (001) surfaces of cubic CaTiO3 with CaO and TiO2 terminations. For the TiO2-terminated surface, the largest relaxation is on the second layer atoms, not on the first layer ones. This behavior is different to SrTiO3 and BaTiO3. The large relaxation of the Ca atoms in the second layer deeply affects the band structure of the TiO2-terminated surface structure. The results of the surface energy calculations show that the (001) surface of CaTiO3 is most easily constructed among these three materials. The analysis of the relaxed structure parameters reveals that the rumpling of the (001) surface for CaTiO3 is the strongest among the three materials.