Bioferroelectric Properties of Glycine Crystals

Hu, P; Hu, S; Huang, Y; Reimers, JR; Rappe, AM; Li, Y; Stroppa, A; Ren, W

Bioferroelectric Properties of Glycine Crystals

Hu, P Hu, S Huang, Y Reimers, JR

Rappe, AM Li, Y Stroppa, A Ren, W

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Publication Type:: Journal Article
Citation:: Journal of Physical Chemistry Letters, 2019, 10 (6), pp. 1319 - 1324
Issue Date:: 2019-03-21

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Field	Value	Language
dc.contributor.author	Hu, P	en_US
dc.contributor.author	Hu, S	en_US
dc.contributor.author	Huang, Y	en_US
dc.contributor.author	Reimers, JR https://orcid.org/0000-0001-5157-7422	en_US
dc.contributor.author	Rappe, AM	en_US
dc.contributor.author	Li, Y	en_US
dc.contributor.author	Stroppa, A	en_US
dc.contributor.author	Ren, W	en_US
dc.date.available	2020-05-25T19:15:04Z
dc.date.issued	2019-03-21	en_US
dc.identifier.citation	Journal of Physical Chemistry Letters, 2019, 10 (6), pp. 1319 - 1324	en_US
dc.identifier.uri	http://hdl.handle.net/10453/134749
dc.description.abstract	© 2019 American Chemical Society. Biological ferroelectric materials have great potential in biosensing and disease diagnosis and treatment. Glycine crystals form the simplest bioferroelectric materials, and here we investigate the polarizations of its β- and γ-phases. Using density functional theory, we predict that glycine crystals can develop polarizations even larger than those of conventional inorganic ferroelectrics. Further, using systematic molecular dynamics simulations utilizing polarized crystal charges, we predict the Curie temperature of γ-glycine to be 630 K, with a required coercive field to switch its polarization states of 1 V·nm -1 , consistent with experimental evidence. This work sheds light on the microscopic mechanism of electric dipole ordering in biomaterials, helping in the material design of novel bioferroelectrics.	en_US
dc.relation.ispartof	Journal of Physical Chemistry Letters	en_US
dc.relation.isbasedon	10.1021/acs.jpclett.8b03837	en_US
dc.subject.mesh	Glycine	en_US
dc.subject.mesh	Crystallization	en_US
dc.subject.mesh	Electricity	en_US
dc.subject.mesh	Temperature	en_US
dc.subject.mesh	Quantum Theory	en_US
dc.subject.mesh	Molecular Dynamics Simulation	en_US
dc.title	Bioferroelectric Properties of Glycine Crystals	en_US
dc.type	Journal Article
utslib.citation.volume	6	en_US
utslib.citation.volume	10	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	03 Chemical Sciences	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
utslib.copyright.status	open_access
pubs.issue	6	en_US
pubs.publication-status	Published	en_US
pubs.volume	10	en_US

Abstract:

© 2019 American Chemical Society. Biological ferroelectric materials have great potential in biosensing and disease diagnosis and treatment. Glycine crystals form the simplest bioferroelectric materials, and here we investigate the polarizations of its β- and γ-phases. Using density functional theory, we predict that glycine crystals can develop polarizations even larger than those of conventional inorganic ferroelectrics. Further, using systematic molecular dynamics simulations utilizing polarized crystal charges, we predict the Curie temperature of γ-glycine to be 630 K, with a required coercive field to switch its polarization states of 1 V·nm -1 , consistent with experimental evidence. This work sheds light on the microscopic mechanism of electric dipole ordering in biomaterials, helping in the material design of novel bioferroelectrics.

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http://hdl.handle.net/10453/134749