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Issue 34, 2016
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Hybrid improper ferroelectricity in SrZrO3/BaZrO3 superlattice

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Abstract

Incipient ferroelectrics, which show a unique dielectric property, arouse tremendous interests due to their potential application in microwave dielectric devices. However, ferroelectric transition in incipient ferroelectrics is suppressed entirely by quantum fluctuation. Here, by means of first-principles calculations, we demonstrate that there exists hybrid improper ferroelectricity in a layered artificial superlattice composed of the incipient ferroelectrics of SrZrO3 and BaZrO3. The hybrid improper ferroelectric polarization stems from oxygen octahedral rotation and coexists with the strain-induced ferroelectric distortion. The coexistence of oxygen octahedral rotation and ferroelectric distortion results in an enhanced polarization in the superlattice. It is further found that the total polarization in the superlattice is mainly contributed by the oxygen octahedral rotation for zero or small strain, whereas the contribution from strain-induced ferroelectric distortion gradually becomes predominant as the strain increases. The phonon dispersion, energy surface and atomic displacements are calculated to shed light on the underlying mechanism of the hybrid improper ferroelectricity in the SrZrO3/BaZrO3 superlattice.

Graphical abstract: Hybrid improper ferroelectricity in SrZrO3/BaZrO3 superlattice

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Article information


Submitted
20 May 2016
Accepted
26 Jul 2016
First published
27 Jul 2016

Phys. Chem. Chem. Phys., 2016,18, 24024-24032
Article type
Paper

Hybrid improper ferroelectricity in SrZrO3/BaZrO3 superlattice

Y. Zhang, J. Wang, M. P. K. Sahoo, X. Wang, T. Shimada and T. Kitamura, Phys. Chem. Chem. Phys., 2016, 18, 24024 DOI: 10.1039/C6CP03466G

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