Multi-phonon proton transfer pathway in a molecular organic ferroelectric crystal
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Published version
OA Location
Author(s)
Okenyi, Matthew TO
Ratcliff, Laura E
Walsh, Aron
Type
Journal Article
Abstract
While the majority of ferroelectrics research has been focused on inorganic ceramics, molecular ferroelectrics can also combine large spontaneous polarization with high Curie temperatures. However, the microscopic mechanism of their ferroelectric switching is not fully understood. We explore proton tautomerism in the prototypical case of croconic acid, C5O5H2. In order to determine how efficiently ferroelectricity in croconic acid is described in terms of its Γ-point phonon modes, the minimum energy path between its structural ground states is approximated by projection onto reduced basis sets formed from subsets of these modes. The potential energy curve along the minimum energy path was found to be sensitive to the order of proton transfer, which requires a large subset (≳8) of the modes to be approximated accurately. Our findings suggest rules for the construction of effective Hamiltonians to describe proton transfer ferroelectrics.
Date Issued
2021-01-28
Date Acceptance
2021-01-08
Citation
Physical Chemistry Chemical Physics, 2021, 23 (4), pp.2885-2890
ISSN
1463-9076
Publisher
Royal Society of Chemistry
Start Page
2885
End Page
2890
Journal / Book Title
Physical Chemistry Chemical Physics
Volume
23
Issue
4
Copyright Statement
© the Owner Societies 2021. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
License URL
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000614634000037&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
Publication Status
Published
Date Publish Online
2021-01-11