Bi-0 covalency in PbTi03-Biln03 with enhanced ferroelectric properties : Synchrotron radiation diffraction and first-principles study

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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  • Fangfang Wang
  • Longlong Fan
  • Yang Ren
  • Jun Chen
  • Xianran Xing


Original languageEnglish
Article number252901
Journal / PublicationApplied Physics Letters
Issue number25
Publication statusPublished - 23 Jun 2014
Externally publishedYes


High-Tc ferroelectric (1 -X )PbTiO3.r.xBilnO3shows a sustainable spontaneous polarization in tetragonal phase by amount of BilnO3 augmented. It is rare and interesting that weak ferroelectric In3 substitution does not reduce ferroelectricity as most of BiMeOs materials. To understand this abnormality behavior, the structure and the cation displacements arc studied by means of synchrotron radiation diffraction. The cation displacements of A-site atoms and B-site atoms exhibit a coupling property. Their sustainedly increasing trend is quantitatively associated with spontaneous polarization. Moreover, the structure, the valence electron density distributions, electron localization function, and Bader analysis have been researched on the chemical bond in (1 -X )PbTiO3.r.xBilnO3 through first-principles calculations here. Although In atoms substitution reduces the covalency degree, this loss is offset by enhanced covalency between Bi-O bonds. The crucial role of Bi atom substitution not only contributes to enhance the covalency but also promotes the polarization.

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