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Theoretical Prediction of New High-Performance Lead-Free Piezoelectrics
Chemistry of Materials (2005)
  • Pio Baettig, University of California, Santa Barbara
  • Charles F. Schelle
  • Richard Alan Lesar, Los Alamos National Laboratory
  • Umesh V. Waghmare
  • Nicola A. Spaldin, University of California, Santa Barbara
We predict the occurrence of large ferroelectric polarization and piezoelectricity in the hypothetical perovskite-structure oxides, bismuth aluminate (BiAlO3) and bismuth gallate (BiGaO3), using density functional theory within the local density approximation. We show that BiGaO3 will have a similar structure to PbTiO3, although with much stronger tetragonal distortion and therefore improved ferroelectric properties. Likewise, BiAlO3 shares structural characteristics with antiferrodistortive PbZrO3, but it is also a ferroelectric with large polarization. Therefore, we propose the Bi(Al,Ga)O3 system as a replacement for the widely used piezoelectric material, Pb(Zr,Ti)O3 (PZT), that will avoid the environmental toxicity problems of lead-based compounds. Finally, we show that, in both BiAlO3 and BiGaO3, the large distortions from the prototypical cubic structure are driven by the stereochemical activity of the Bi lone pair.
Publication Date
February 22, 2005
Publisher Statement
Reprinted with permission from Chemistry of Materials 17 (2005): 1376. Copyright 2005 American Chemical Society.
Citation Information
Pio Baettig, Charles F. Schelle, Richard Alan Lesar, Umesh V. Waghmare, et al.. "Theoretical Prediction of New High-Performance Lead-Free Piezoelectrics" Chemistry of Materials Vol. 17 Iss. 6 (2005)
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