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Theoretical Prediction of New High-Performance Lead-Free Piezoelectrics
Abstract
We predict the occurrence of large ferroelectric polarization and piezoelectricity in the hypothetical perovskite-structure oxides, bismuth aluminate (BiAlO 3 ) and bismuth gallate (BiGaO 3 ), using density functional theory within the local density approximation. We show that BiGaO 3 will have a similar structure to PbTiO 3, although with much stronger tetragonal distortion and therefore improved ferroelectric properties. Likewise, BiAlO 3 shares structural characteristics with antiferrodistortive PbZrO 3, but it is also a ferroelectric with large polarization. Therefore, we propose the Bi(Al,Ga)O 3 system as a replacement for the widely used piezoelectric material, Pb(Zr,Ti)O 3 (PZT), that will avoid the environmental toxicity problems of lead-based compounds. Finally, we show that, in both BiAlO 3 and BiGaO 3, the large distortions from the prototypical cubic structure are driven by the stereochemical activity of the Bi lone pair.
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Cites
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Wu, J., Xiao, D., & Zhu, J. (2015) · Chemical Reviews · doi:10.1021/cr5006809 · Cited by 1,608
A comprehensive review on the progress of lead zirconate-based antiferroelectric materials
Hao, X., Zhai, J., Kong, L. B., & Xu, Z. (2014) · Progress in Materials Science · doi:10.1016/j.pmatsci.2014.01.002 · Cited by 782
Effect of Epitaxial Strain on the Spontaneous Polarization of Thin Film Ferroelectrics
Ederer, C., & Spaldin, N. A. (2005) · Physical Review Letters · doi:10.1103/physrevlett.95.257601 · Cited by 608
Self-citationStructural complexity of(Na0.5Bi0.5)TiO3-BaTiO3as revealed by Raman spectroscopy
Wylie-van Eerd, B., Damjanovic, D., Klein, N., Setter, N., & Trodahl, J. (2010) · Physical Review B · doi:10.1103/physrevb.82.104112 · Cited by 303
Metadata
- Authors
- Baettig, P., Schelle, C. F., LeSar, R., Waghmare, U. V., & Spaldin, N. A.
- Venue
- Chemistry of Materials
- Publisher
- American Chemical Society (ACS)
- Published
- 2005-02-22
- Volume
- 17
- Issue
- 6
- Pages
- 1376-1380
- ISSN
- 0897-4756 (ISSN-L)
- 1520-5002
- OpenAlex
- W2050625459
- Cited by
- 355
- References
- 3
- FWCI
- 10.88
- Type
- journal article
- Language
- en
- Open access
- closed
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- Baettig, P., Schelle, C. F., LeSar, R., Waghmare, U. V., & Spaldin, N. A. (2005). Theoretical Prediction of New High-Performance Lead-Free Piezoelectrics. Chemistry of Materials. https://doi.org/10.1021/cm0480418
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