Chemical Bonds Properties and Spontaneous Polarization of Orthogonal SrBi₂Ta₂O₉ Crystals

Abstract:

The bonds structure, atomic coordination situation and local cluster structure in SrBi₂Ta₂O₉ were analyzed by means of the Atomic Environment Calculation (AEC), and then the SrBi₂Ta₂O₉ crystal was decomposed into 20 pseudo-binary crystals with the crystal decomposition method. The chemical bonds properties, such as effective valence electron density and iconicity of the individual bond were calculated by the dielectric chemical bonds theory. And the correlation between chemical bonds properties and spontaneous polarization of the bismuth layered ferroelectrics was established. Finally, the spontaneous polarization in ferroelectric SrBi₂Ta₂O₉ and other relevant ferroelectrics were calculated, which are in good agreement with the experimental values and other theoretical calculated values.

• Periodical: Materials Science Forum (Volume 848)
• Pages: 688-695
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.848.688
• Online since: March 2016
• Authors: Xiao Hong Xiao, Shi Chun Li
• Keywords: Bismuth Layered Ferroelectrics, Chemical Bond Properties, Crystal Decomposition, Spontaneous Polarization

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