期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 10, 期 6, 页码 1319-1324出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b03837
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资金
- National Natural Science Foundation of China [21503130, 11674212, 51672171]
- Young Eastern Scholar Program of the Shanghai Municipal Education Commission [QD2016021]
- Shanghai Key Laboratory of High Temperature Superconductors [14DZ2260700]
- National Key Basic Research Program of China [2015CB921600]
- Eastern Scholar Program from the Shanghai Municipal Education Commission
- State Key Laboratory of Solidification Processing in NWPU [SKLSP201703]
- National Science Foundation [DMR-1719353]
- Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase)
- supercomputing services from AM-HPC
- Fok Ying Tung Education Foundation
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 beta- and gamma-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 gamma-glycine to be 630 K, with a required coercive field to switch its polarization states of 1V.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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