Thin Solid Films, Vol.296, No.1-2, 76-78, 1997
Atomistic Simulation of the (001) Surface-Structure in BaTiO3
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,