Abstract
The surface stability of the polar PbTiO3 (111) surfaces was systematically studied by the first-principle calculations. The surface grand potential was calculated and compared as a function of the relative chemical potential. Both PbO3 and Ti terminations can exist simultaneously in perovskite PbTiO3 ceramics. The specific adsorption sites at the initial growth stage and the atomic structure of InN on the PbTiO3 (111) substrate have been systematically investigated. The In adsorption atoms are more favorable than the N atoms for the PbTiO3 (111) surface. The In/PbO3 interface is energetically favorable among the atomic arrangements of the InN/PbTiO3 (111) interfaces. Substitutional defects may act as a potential source for p-type behavior of Mg- or Zn-doped InN on the Ti-terminated PbTiO3 (111) surface.
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