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Tuning between Proper and Hybrid-Improper Mechanisms for Polar Behavior in CsLn2Ti2NbO10 Dion-Jacobson Phases

Cascos, Vanessa A.; Roberts-Watts, Jennifer; Skingle, Chloe; Levin, Igor; Zhang, Weiguo; Halasyamani, P. Shiv; Stennett, Martin C.; Hyatt, Neil C.; Bousquet, Eric; McCabe, Emma E.

Tuning between Proper and Hybrid-Improper Mechanisms for Polar Behavior in CsLn2Ti2NbO10 Dion-Jacobson Phases Thumbnail


Vanessa A. Cascos

Jennifer Roberts-Watts

Chloe Skingle

Igor Levin

Weiguo Zhang

P. Shiv Halasyamani

Martin C. Stennett

Neil C. Hyatt

Eric Bousquet


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.

Journal Article Type Article
Online Publication Date Oct 22, 2020
Publication Date Oct 13, 2020
Deposit Date Jan 5, 2021
Publicly Available Date Oct 29, 2021
Journal Chemistry of Materials
Print ISSN 0897-4756
Electronic ISSN 1520-5002
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 32
Issue 19
Pages 8700-8712
Public URL
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Copyright Statement
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.

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