Sam Y. Thompson
Exploitation of pseudo-symmetry in the Cambridge Structural Database for molecular ferroelectric discovery
Thompson, Sam Y.; Stokes, Harold T.; Campbell, Branton J.; Goldberg, Elliot D.; Evans, John S. O.
Authors
Harold T. Stokes
Branton J. Campbell
Elliot D. Goldberg
Professor John Evans john.evans@durham.ac.uk
Professor
Abstract
The search for new useful molecular ferroelectrics is a non-trivial problem. We present the application of an automated symmetry-searching method (FERROSCOPE) to the Cambridge Structural Database (CSD) in order to identify polar structures with a closely-related non-polar phase. Such structures have the possibility of undergoing a polarization-switching phase transition thus forming a ferroelectric-paraelectric pair. FERROSCOPE successfully identifies this relationship in 84% of a curated list of 156 known molecular ferroelectrics from the literature and identifies an additional 17 000 potentially ferroelectric compounds in the CSD. Our analysis shows that the method identifies CSD structures which have potentially been described in incorrect space groups, extending previous analyses. We describe experimental case studies which reveal phase transitions in two polar systems predicted to have related non-polar phases.
Citation
Thompson, S. Y., Stokes, H. T., Campbell, B. J., Goldberg, E. D., & Evans, J. S. O. (online). Exploitation of pseudo-symmetry in the Cambridge Structural Database for molecular ferroelectric discovery. CrystEngComm, https://doi.org/10.1039/d5ce00445d
Journal Article Type | Article |
---|---|
Acceptance Date | May 28, 2025 |
Online Publication Date | May 29, 2025 |
Deposit Date | Jun 10, 2025 |
Publicly Available Date | Jun 10, 2025 |
Journal | CrystEngComm |
Electronic ISSN | 1466-8033 |
Publisher | Royal Society of Chemistry |
Peer Reviewed | Peer Reviewed |
DOI | https://doi.org/10.1039/d5ce00445d |
Public URL | https://durham-repository.worktribe.com/output/4091548 |
Files
Published Journal Article (Advance Online Version)
(3 Mb)
PDF
Publisher Licence URL
http://creativecommons.org/licenses/by/4.0/
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