Atomistic simulation of the [001]surface structure in BaTiO 3 Academic Article uri icon


  • We simulate the effect of the surface relaxation on the polarization of the layers of paraelectric phase in the vicinity of the [001] surface in BaTiO3 in the framework of the shell-model potentials. We observe large polarization of ions in the first two layers of the surface. Our simulations confirm the possibility of existence of Ti- and Ba-containing top layers in [001] BaTiO3 surfaces.

publication date

  • March 1, 1997