Phase-field modeling and electronic structural analysis of flexoelectric effect at 180 degrees domain walls in ferroelectric PbTiO3

doi:10.1063/1.5017219

	Phase-field modeling and electronic structural analysis of flexoelectric effect at 180 degrees domain walls in ferroelectric PbTiO3
	Wang, Yu-Jia 1; Li, Jiangyu 2,3; Zhu, Yin-Lian 1; Ma, Xiu-Liang 1,4
刊名	JOURNAL OF APPLIED PHYSICS
	2017-12-14
卷号	122 期号:22
ISSN号	0021-8979
DOI	10.1063/1.5017219
英文摘要	The flexoelectric effect is the coupling between strain, polarization, and their gradients, which are prominent at the nanoscale. Although this effect is important to understand nanostructures, such as domain walls in ferroelectrics, its electronic mechanism is not clear. In this work, we combined phase-field simulations and first-principles calculations to study the 180 degrees domain walls in tetragonal ferroelectric PbTiO3 and found that the source of Neel components is the gradient of the square of spontaneous polarization. Electronic structural analysis reveals that there is a redistribution of electronic charge density and potential around domain walls, which produces the electric field and Neel components. This work thus sheds light on the electronic mechanism of the flexoelectric effect around 180 degrees domain walls in tetragonal ferroelectrics. Published by AIP Publishing.
资助项目	Shenzhen Science and Technology Innovation Committee[JCYJ20170413152832151]
WOS研究方向	Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000418349300017
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/32970]
专题	材料科学与工程学院材料科学与工程学院_特聘教授组
通讯作者	Li, Jiangyu; Ma, Xiu-Liang
作者单位	1.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China 2.Chinese Acad Sci, Univ Town Shenzhen, Shenzhen Inst Adv Technol, Shenzhen Key Lab Nanobiomech, Shenzhen 518055, Guangdong, Peoples R China 3.Univ Washington, Dept Mech Engn, Seattle, WA 98195 USA 4.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	Wang, Yu-Jia,Li, Jiangyu,Zhu, Yin-Lian,et al. Phase-field modeling and electronic structural analysis of flexoelectric effect at 180 degrees domain walls in ferroelectric PbTiO3[J]. JOURNAL OF APPLIED PHYSICS,2017,122(22).
APA	Wang, Yu-Jia,Li, Jiangyu,Zhu, Yin-Lian,&Ma, Xiu-Liang.(2017).Phase-field modeling and electronic structural analysis of flexoelectric effect at 180 degrees domain walls in ferroelectric PbTiO3.JOURNAL OF APPLIED PHYSICS,122(22).
MLA	Wang, Yu-Jia,et al."Phase-field modeling and electronic structural analysis of flexoelectric effect at 180 degrees domain walls in ferroelectric PbTiO3".JOURNAL OF APPLIED PHYSICS 122.22(2017).