Bioferroelectric Properties of Glycine Crystals
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 crystal...
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| Veröffentlicht in: | The journal of physical chemistry letters 2019-03, Vol.10 (6), p.1319-1324 |
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| container_title | The journal of physical chemistry letters |
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| creator | Hu, Pengfei Hu, Shunbo Huang, Yundi Reimers, Jeffrey R Rappe, Andrew M Li, Yongle Stroppa, Alessandro Ren, Wei |
| description | 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. |
| doi_str_mv | 10.1021/acs.jpclett.8b03837 |
| format | Article |
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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. 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Phys. Chem. Lett</addtitle><date>2019-03-21</date><risdate>2019</risdate><volume>10</volume><issue>6</issue><spage>1319</spage><epage>1324</epage><pages>1319-1324</pages><issn>1948-7185</issn><eissn>1948-7185</eissn><abstract>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. 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| title | Bioferroelectric Properties of Glycine Crystals |
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