Semi-empirical simulations of surface relaxation for perovskite titanates

@inproceedings{Heifets2000SemiempiricalSO,
  title={Semi-empirical simulations of surface relaxation for perovskite titanates},
  author={Eugene Heifets},
  year={2000}
}
The (100) and (110) surface relaxations are calculated for SrTiO3 and BaTiO3 perovskite thin films. By means of a semi-empirical shell model, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. Surface rumpling and surface-induced dipole moments are calculated for all possible surface terminations. Our results for the (100) surface structure are in good agreement with ab-initio plane-wave pseudopotential calculations and LEED experiments. The… CONTINUE READING