Cascos, V.A., Roberts-Watts, J., Skingle, C. et al. (7 more authors) (2020) Tuning between proper and hybrid-improper mechanisms for polar behavior in CsLn2Ti2NbO10 Dion-Jacobson phases. Chemistry of Materials, 32 (19). pp. 8700-8712. ISSN 0897-4756
Abstract
The Dion-Jacobson (DJ) family of perovskite-related materials have recently attracted interest due to their polar structures and properties, resulting from hybrid-improper mechanisms for ferroelectricity in n = 2 systems and from proper mechanisms in n = 3 CsBi2Ti2NbO10. We report here a combined experimental and computational study on analogous n = 3 CsLn2Ti2NbO10 (Ln = La, Nd) materials. Density functional theory calculations reveal the shallow energy landscape in these systems and give an understanding of the competing structural models suggested by neutron and electron diffraction studies. The structural disorder resulting from the shallow energy landscape breaks inversion symmetry at a local level, consistent with the observed second-harmonic generation. This study reveals the potential to tune between proper and hybrid-improper mechanisms by composition in the DJ family. The disorder and shallow energy landscape have implications for designing functional materials with properties reliant on competing low-energy phases such as relaxors and antiferroelectrics.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2020 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited. (http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html) |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 23 Nov 2020 11:34 |
Last Modified: | 23 Nov 2020 11:34 |
Status: | Published |
Publisher: | American Chemical Society (ACS) |
Refereed: | Yes |
Identification Number: | 10.1021/acs.chemmater.0c03326 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:168229 |