Electronic Properties of BaTiO3 （110） Polar Terminations

The band structures, electron, density differences, and surface energies of five different BaTiO3 （110） ter- minations were investigated by first-principles calculations. According to the calculated results of electron density differences, the bonding characteristics of these considered terminations were discussed. The computational results indicate that the BaTiO-terminated surface is metallic, while the 02-, O-, Ba- and TiO-terminated surfaces are all in- sulative. Furthermore, the computed surface energies suggest that for the considered terminations, the polarity com- pensation achieved through surface reconstruction or surface defect is more effective than by change in surface elec- tronic structure. The defected or reconstructed terminations predominate over cleavage and construction of BaTiO3 crystal along （110） direction.

Electronic Properties of BaTiO3 (110) Polar Terminations

The band structures, electron density differences, and surface energies of five different BaTiO₃ (110) terminations were investigated by first-principles calculations. According to the calculated results of electron density differences, the bonding characteristics of these considered terminations were discussed. The computational results indicate that the BaTiO-terminated surface is metallic, while the O₂-, O-, Ba-and TiO-terminated surfaces are all insulative. Furthermore, the computed surface energies suggest that for the considered terminations, the polarity compensation achieved through surface reconstruction or surface defect is more effective than by change in surface electronic structure. The defected or reconstructed terminations predominate over cleavage and construction of BaTiO₃ crystal along (110) direction.