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First-principles study on the electronic and bonding properties of PbTiO3 (110) polar terminations

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Abstract

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.

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Authors and Affiliations

  1. Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, School of Chemistry and Materials Science, Heilongjiang University, Harbin, 150080, P. R. China

    Guoxu Zhang, Haitao Yu & Ying Xie

Authors
  1. Guoxu Zhang
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  2. Haitao Yu
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  3. Ying Xie
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Correspondence to Haitao Yu.

Additional information

Supported by the National Natural Science Foundation of China(Nos.21173072, 21301052) and the Program for Innovative Research Team in University, Ministry of Education of China(No.IRT-1237).

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Zhang, G., Yu, H. & Xie, Y. First-principles study on the electronic and bonding properties of PbTiO3 (110) polar terminations. Chem. Res. Chin. Univ. 31, 825–829 (2015). https://doi.org/10.1007/s40242-015-5074-6

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  • DOI: https://doi.org/10.1007/s40242-015-5074-6

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