Abstract
Piezoelectric materials, which convert mechanical to electrical energy (and vice versa), are crucial in medical imaging, telecommunication and ultrasonic devices1,2. A new generation of single-crystal materials3, such as Pb(Zn1/3Nb2/3)O3–PbTiO3 (PZN–PT) and Pb(Mg1/3Nb2/3)O3–PbTiO3 (PMN–PT), exhibit a piezoelectric effect that is ten times larger than conventional ceramics, and may revolutionize4 these applications. However, the mechanism underlying the ultrahigh performance of these new materials—and consequently the possibilities for further improvements—are not at present clear. Here we report a first-principles study of the ferroelectric perovskite, BaTiO3, which is similar5 to single-crystal PZN–PT but is a simpler system to analyse. We show that a large piezoelectric response can be driven by polarization rotation induced by an external electric field. Our computations suggest how to design materials with better performance, and may stimulate further interest in the fundamental theory of dielectric systems in finite electric fields.
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Acknowledgements
We thank H. Krakauer and D. Singh for sharing their LAPW codes and discussions; S.E. Park for sending us the experimental data in Fig. 1a and ref. 5; and D. Vanderbilt, S.E. Park, T. Shrout, W. Smith and K. Rabe for discussions. This work was supported by the Office of Naval Research. Computations were performed on the CRAY SV1 supported by the NSF and the Keck Foundation.
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Fu, H., Cohen, R. Polarization rotation mechanism for ultrahigh electromechanical response in single-crystal piezoelectrics. Nature 403, 281–283 (2000). https://doi.org/10.1038/35002022
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DOI: https://doi.org/10.1038/35002022
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