skip to main content

Title: Bi-O covalency in PbTiO{sub 3}-BiInO{sub 3} with enhanced ferroelectric properties: Synchrotron radiation diffraction and first-principles study

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.
Authors:
; ; ;  [1] ;  [2]
  1. Department of Physical Chemistry, University of Science and Technology Beijing, Beijing 100083 (China)
  2. Argonne National Laboratory, X-Ray Science Division, Argonne, Illinois 60439 (United States)
Publication Date:
OSTI Identifier:
22303863
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 104; Journal Issue: 25; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; BISMUTH COMPOUNDS; CHEMICAL BONDS; COUPLING; COVALENCE; DIFFRACTION; DISTRIBUTION; ELECTRONS; FERROELECTRIC MATERIALS; INDIUM IONS; INDIUM OXIDES; LEAD COMPOUNDS; LOSSES; POLARIZATION; SYNCHROTRON RADIATION; TITANATES; VALENCE