Abstract
In this study, the influences of the adsorption of water molecules on the changes in the atomic and electric structures of BaTiO3 surface were investigated using ab initio calculation. Water molecules are molecularly and dissociatively adsorbed on the BaTiO3 surface, which makes electrons transfer from water molecules to the BaTiO3 surface. The redistribution of electrons in the BaTiO3 surface layers weakens the Ba-O interactions and strengthens the Ti-O interactions, so that the Ti atom shifts in TiO2 plane, i.e., an in-plane domain switching. The adsorption of water molecules on BaTiO3 surfaces also results in a reduction in the surface rumpling.
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