Origin of the Bloch-type polarization components at the 180 degrees domain walls in ferroelectric PbTiO3

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	Origin of the Bloch-type polarization components at the 180 degrees domain walls in ferroelectric PbTiO3
	Y. J.; Chen Wang, D.; Tang, Y. L.; Zhu, Y. L.; Ma, X. L.
	2014
Source Publication	Journal of Applied Physics
ISSN	0021-8979
Volume	116 Issue:22
Abstract	Determination of atomic and electronic structures of ferroelectric domain walls is crucial to understand and explore their unusual properties. Using first-principles calculations based on the density functional theory, we explored the atomic and electronic structures of 180 degrees domain walls in PbTiO3, in order to understand the origin of Bloch-type polarization components. It is found that Bloch-type polarization components originate from the large displacements of Pb atoms and the Pb-O hybridization at the domain walls. The development of Bloch-type polarization components significantly reduce the domain wall energies and change the Peierls barriers of domain wall motion in different orientations. (C) 2014 AIP Publishing LLC.
description.department	[wang, y. j. ; chen, d. ; tang, y. l. ; zhu, y. l. ; ma, x. l.] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; ma, xl (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, wenhua rd 72, shenyang 110016, peoples r china. ; xlma@imr.ac.cn
Keyword	Ab-initio Simulations Transition Conduction Energy Vasp
URL	查看原文
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/73969
Collection	中国科学院金属研究所
Recommended Citation GB/T 7714	Y. J.,Chen Wang, D.,Tang, Y. L.,et al. Origin of the Bloch-type polarization components at the 180 degrees domain walls in ferroelectric PbTiO3[J]. Journal of Applied Physics,2014,116(22).
APA	Y. J.,Chen Wang, D.,Tang, Y. L.,Zhu, Y. L.,&Ma, X. L..(2014).Origin of the Bloch-type polarization components at the 180 degrees domain walls in ferroelectric PbTiO3.Journal of Applied Physics,116(22).
MLA	Y. J.,et al."Origin of the Bloch-type polarization components at the 180 degrees domain walls in ferroelectric PbTiO3".Journal of Applied Physics 116.22(2014).

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