Imperial College London
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Dr Laura Ratcliff

Faculty of Engineering, Department of Materials

Honorary Lecturer
 
 
 
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Contact

 

laura.ratcliff08

 
 
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Location

 

2M14Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Okenyi:2021:10.1039/d0cp04236f,
author = {Okenyi, MTO and Ratcliff, LE and Walsh, A},
doi = {10.1039/d0cp04236f},
journal = {Physical Chemistry Chemical Physics},
pages = {2885--2890},
title = {Multi-phonon proton transfer pathway in a molecular organic ferroelectric crystal},
url = {http://dx.doi.org/10.1039/d0cp04236f},
volume = {23},
year = {2021}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Okenyi,MTO
AU  - Ratcliff,LE
AU  - Walsh,A
DO  - 10.1039/d0cp04236f
EP  - 2890
PY  - 2021///
SN  - 1463-9076
SP  - 2885
TI  - Multi-phonon proton transfer pathway in a molecular organic ferroelectric crystal
T2  - Physical Chemistry Chemical Physics
UR  - http://dx.doi.org/10.1039/d0cp04236f
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000614634000037&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - https://pubs.rsc.org/en/content/articlelanding/2021/CP/D0CP04236F#!divAbstract
UR  - http://hdl.handle.net/10044/1/87442
VL  - 23
ER  -
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