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	Molecular dynamics investigations on the size-dependent ferroelectric behavior of BaTiO3 nanowires
	Zhang, Yihui ; Hong, Jiawang ; Liu, Bin ; Fang, Daining
	2010-10-12 ; 2010-10-12
关键词	BARIUM-TITANATE LATTICE-DYNAMICS AB-INITIO PHASE PHYSICS Engineering, Multidisciplinary Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied
中文摘要	Validated by ab initio simulations on the spontaneous polarization, the molecular dynamics method is used to investigate the size effect on the polarization distribution, hysteresis behaviors and Curie temperatures of BaTiO3 nanowires. A quasi-axisymmetric radial distribution of polarization in the cross-section plane is disclosed. It is also found that there exist three typical polarization distribution scenarios for different wire diameters, and thus two critical diameters can be identified. Moreover, unusual stepwise hysteresis loops, and core-shell polarization structures with opposite polarization directions at the outer and inner regions of the nanowire are revealed in our simulations. This study on the atomic level polarization evolution may help us to understand the ferroelectric properties of nanowires.
语种	英语 ; 英语
出版者	IOP PUBLISHING LTD ; BRISTOL ; DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/79126]
专题	清华大学
推荐引用方式 GB/T 7714	Zhang, Yihui,Hong, Jiawang,Liu, Bin,et al. Molecular dynamics investigations on the size-dependent ferroelectric behavior of BaTiO3 nanowires[J],2010, 2010.
APA	Zhang, Yihui,Hong, Jiawang,Liu, Bin,&Fang, Daining.(2010).Molecular dynamics investigations on the size-dependent ferroelectric behavior of BaTiO3 nanowires..
MLA	Zhang, Yihui,et al."Molecular dynamics investigations on the size-dependent ferroelectric behavior of BaTiO3 nanowires".(2010).

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