Theoretical prediction of new high-performance lead-free piezoelectrics

Baettig, Pio ; Schelle, Charles F. ; LeSar, Richard ; Waghmare, Umesh V. ; Spaldin, Nicola A. (2005) Theoretical prediction of new high-performance lead-free piezoelectrics Chemistry of Materials, 17 (6). pp. 1376-1380. ISSN 0897-4756

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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.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:59408
Deposited On:06 Sep 2011 05:28
Last Modified:06 Sep 2011 05:28

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