Bi-O covalency in PbTiO{sub 3}-BiInO{sub 3} with enhanced ferroelectric properties: Synchrotron radiation diffraction and first-principles study
- Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083 (China)
- Argonne National Laboratory, X-Ray Science Division, Argonne, Illinois 60439 (United States)
High-T{sub C} ferroelectric (1 − x)PbTiO{sub 3}-xBiInO{sub 3} shows a sustainable spontaneous polarization in tetragonal phase by amount of BiInO{sub 3} augmented. It is rare and interesting that weak ferroelectric In{sup 3+} substitution does not reduce ferroelectricity as most of BiMeO{sub 3} materials. To understand this abnormality behavior, the structure and the cation displacements are 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)PbTiO{sub 3}-xBiInO{sub 3} 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.
- OSTI ID:
- 22303863
- Journal Information:
- Applied Physics Letters, Vol. 104, Issue 25; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
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