First-principles study of charged steps on 180 degrees domain walls in ferroelectric PbTiO3

IMR OpenIR

	First-principles study of charged steps on 180 degrees domain walls in ferroelectric PbTiO3
	Jiang, Y. X.; Wang, Y. J.; Chen, D.; Zhu, Y. L.; Ma, X. L.; Chen, D; Ma, XL (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Wenhua Rd 72, Shenyang 110016, Liaoning, Peoples R China.; Ma, XL (reprint author), Lanzhou Univ Technol, Sch Mat Sci & Engn, Langongping Rd 287, Lanzhou 730050, Gansu, Peoples R China.
	2017-08-07
发表期刊	AMER INST PHYSICS
ISSN	0021-8979
卷号	122 期号:5 页码:-
摘要	The atomic-scale mechanism of domain wall motion in ferroelectrics is commonly accepted to be nucleation and the movement of steps on the domain walls. Although very important in understanding the mechanism of domain wall motion and domain switching, the detailed atomic structures of steps have nevertheless been scarcely explored. In this work, the charged steps of these structures on 180 degrees domain walls in PbTiO3 were investigated using first-principles computations. Contrary to the previous understanding that there is a sudden jump at a step from one atomic plane to an adjacent plane, our computation results suggest that it is actually a gradual transition and the actual steps lie at atomic planes with the approximate Miller indices (3 0 (1) over bar). A large polarization rotation was found around the steps, making the polarization distribution Ising-Neel-like. The barriers for the motion of steps along domain walls were found to be much lower than those for which the domain wall is moving as a whole. These findings provide valuable information for further investigations of the domain switching mechanism at the atomic scale. (C) 2017 Author(s).; The atomic-scale mechanism of domain wall motion in ferroelectrics is commonly accepted to be nucleation and the movement of steps on the domain walls. Although very important in understanding the mechanism of domain wall motion and domain switching, the detailed atomic structures of steps have nevertheless been scarcely explored. In this work, the charged steps of these structures on 180 degrees domain walls in PbTiO3 were investigated using first-principles computations. Contrary to the previous understanding that there is a sudden jump at a step from one atomic plane to an adjacent plane, our computation results suggest that it is actually a gradual transition and the actual steps lie at atomic planes with the approximate Miller indices (3 0 (1) over bar). A large polarization rotation was found around the steps, making the polarization distribution Ising-Neel-like. The barriers for the motion of steps along domain walls were found to be much lower than those for which the domain wall is moving as a whole. These findings provide valuable information for further investigations of the domain switching mechanism at the atomic scale. (C) 2017 Author(s).
部门归属	[jiang, y. x. ; wang, y. j. ; chen, d. ; zhu, y. l. ; ma, x. l.] chinese acad sci, inst met res, shenyang natl lab mat sci, wenhua rd 72, shenyang 110016, liaoning, peoples r china ; [ma, x. l.] lanzhou univ technol, sch mat sci & engn, langongping rd 287, lanzhou 730050, gansu, peoples r china
学科领域	Physics, Applied
资助者	National Natural Science Foundation of China [51671194, 51571197, 51371176, 51401212]; Chinese Academy of Sciences [QYZDJ-SSW-JSC010]; NSFC-Guangdong Joint Fund [U1501501]
收录类别	SCI
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/79154
专题	中国科学院金属研究所
通讯作者	Chen, D; Ma, XL (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Wenhua Rd 72, Shenyang 110016, Liaoning, Peoples R China.; Ma, XL (reprint author), Lanzhou Univ Technol, Sch Mat Sci & Engn, Langongping Rd 287, Lanzhou 730050, Gansu, Peoples R China.
推荐引用方式 GB/T 7714	Jiang, Y. X.,Wang, Y. J.,Chen, D.,et al. First-principles study of charged steps on 180 degrees domain walls in ferroelectric PbTiO3[J]. AMER INST PHYSICS,2017,122(5):-.
APA	Jiang, Y. X..,Wang, Y. J..,Chen, D..,Zhu, Y. L..,Ma, X. L..,...&Ma, XL .(2017).First-principles study of charged steps on 180 degrees domain walls in ferroelectric PbTiO3.AMER INST PHYSICS,122(5),-.
MLA	Jiang, Y. X.,et al."First-principles study of charged steps on 180 degrees domain walls in ferroelectric PbTiO3".AMER INST PHYSICS 122.5(2017):-.