Surface relaxation in ferroelectric perovskites: an atomistic study Academic Article uri icon


  • The effect of the [001] surface relaxation on the polarization of the paraelectric BaTiO3 is simulated in the framework of the shell model. Our atomistic simulations show a large polarization of ions in the first several layers nearby the surface and confirm the possibility of co-existence of Ti-and Ba-terminated [001] BaTiO3 surfaces which have very close surface energies.

publication date

  • January 1, 1996