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Electronic Properties of BaTiO3 （110） polar terminations

Chemical Research in Chinese Universities 2014年第5期30卷 794-799页

作者： XIE Ying YU Haitao Key Laboratory of Functional Inorganic Material Chemistry Ministry of EducationSchool of Chemistry and Materials Science Heilongjiang University Harbin 150080 P. R. China

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.

关键词： BaTiO3 (110) polar surface polar termination polarity compensation

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First-principles Study on the Electronic and Bonding Properties of PbTiO3 （110） polar terminations

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Chemical Research in Chinese Universities 2015年第5期31卷 825-829页

作者： ZHANG Guoxu YU Haitao XIE Ying Key Laboratory of Functional Inorganic Material Chemistry Ministry of Education School of Chemistry and Materials Science Heilongfiang University Harbin 150080 P. R. China

The electronic structures and bonding properties of the （110） polar terminations of cubic PbTiO3 were examined by the first-principles calculations at the generalized gradient approximation level. Two stoichiometric （PbTiO and O2） and three nonstoichiometric（TiO, Pb, and O） terminations were considered in this study. With the aid of the calculated electron density differences, atomic charges, band structures, and densities of states, the charge redistributions and electronic properties were evaluated in detail. Furthermore, based on the calculated results of the cleavage energies, relaxation energies, and surface energies of the investigated terminations, the charge compensation by the modification of the surface stoichiometry and the fillings of surface states were thermodynamically evaluated.

关键词： PbTiO3 (110) surface polar termination Electronic structure

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