Abstract
AbstractThe surface stability of five terminations (BaTiO, TiO, Ba, O2, and O) for the polar (110) BaTiO3 surface is systematically studied by first‐principle calculations. The surface grand potential is calculated and compared, taking into account the influence of the chemical environment as function of the relative chemical potential. The complete phase diagram of the ternary system is presented. The Ba‐terminated BaTiO3 (110) surface has a surface grand potential close to that for the BaO‐terminated (100) surface at 0 K under Ba‐rich conditions, which indicates that both (110) and (100) BaTiO3 surfaces can exist simultaneously in perovskite ceramics.
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