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

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

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

Author(s) -

Vanessa Cascos,

Jennifer Roberts-Watts,

Chloe Skingle,

Igor Levin,

Weiguo Zhang,

P. Shiv Halasyamani,

Martin C. Stennett,

Neil C. Hyatt,

Éric Bousquet,

Emma E. McCabe

Publication year - 2020

Publication title -

chemistry of materials

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.741

H-Index - 375

eISSN - 1520-5002

pISSN - 0897-4756

DOI - 10.1021/acs.chemmater.0c03326

Subject(s) - ferroelectricity , natural bond orbital , density functional theory , hybrid functional , polar , perovskite (structure) , neutron diffraction , materials science , point reflection , energy landscape , energy (signal processing) , condensed matter physics , chemical physics , crystallography , computational chemistry , chemistry , physics , crystal structure , thermodynamics , dielectric , quantum mechanics , optoelectronics

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 CsBi 2 Ti 2 NbO 10 . We report here a combined experimental and computational study on analogous n = 3 Cs Ln 2 Ti 2 NbO 10 ( 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.

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