Surface polarization, rumpling, and domain ordering of strained ultrathin BaTiO 3 (001) films with in-plane and out-of-plane polarization

@inproceedings{Dionot2014SurfacePR,
  title={Surface polarization, rumpling, and domain ordering of strained ultrathin BaTiO 3 (001) films with in-plane and out-of-plane polarization},
  author={Jelle Dionot and Gr{\'e}gory Geneste and Claire Mathieu and Nicholas Barrett},
  year={2014}
}
BaTiO 3 ultrathin films (thickness ≈ 1.6 nm) with in-and out-of-plane polarization are studied by first-principles calculations. Out-of-plane polarization is simulated using the method proposed by Shimada et al. [Phys. Rev. B 81, 144116 (2010)], which consists in building a supercell containing small domains with alternating up and down polarization. This allows one to investigate the properties of defect free BaTiO 3 ultrathin films with polarization perpendicular to the surface, as a function… CONTINUE READING