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

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	Phase-field modeling and electronic structural analysis of flexoelectric effect at 180 degrees domain walls in ferroelectric PbTiO3
	Wang, Yu-Jia; Li, Jiangyu; Zhu, Yin-Lian; Ma, Xiu-Liang; Ma, XL (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China.; Li, JY (reprint author), Chinese Acad Sci, Univ Town Shenzhen, Shenzhen Inst Adv Technol, Shenzhen Key Lab Nanobiomech, Shenzhen 518055, Guangdong, Peoples R China.; Li, JY (reprint author), Univ Washington, Dept Mech Engn, Seattle, WA 98195 USA.; Ma, XL (reprint author), Lanzhou Univ Technol, Sch Mat Sci & Engn, Langongping Rd 287, Lanzhou 730050, Gansu, Peoples R China.
刊名	AMER INST PHYSICS
	2017-12-14
卷号	122 期号:22 页码:-
ISSN号	0021-8979
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.; 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.
学科主题	Physics, Applied
语种	英语
资助机构	National Key Basic Research Program of China [2016YFA0201001, 2014CB921002]; National Natural Science Foundation of China [51401212, 11627801, 51571197, 51231007, 51671194, 51521091]; Key Research Program of Frontier Sciences CAS [QYZDJ-SSW-JSC010]; Doctoral Initiation Foundation of Liaoning Province [20141144]; Shenzhen Science and Technology Innovation Committee [JCYJ20170413152832151]
公开日期	2018-01-10
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/78933]
专题	金属研究所_中国科学院金属研究所
通讯作者	Ma, XL (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China.; Li, JY (reprint author), Chinese Acad Sci, Univ Town Shenzhen, Shenzhen Inst Adv Technol, Shenzhen Key Lab Nanobiomech, Shenzhen 518055, Guangdong, Peoples R China.; Li, JY (reprint author), Univ Washington, Dept Mech Engn, Seattle, WA 98195 USA.; 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	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]. AMER INST PHYSICS,2017,122(22):-.
APA	Wang, Yu-Jia.,Li, Jiangyu.,Zhu, Yin-Lian.,Ma, Xiu-Liang.,Ma, XL .,...&Ma, XL .(2017).Phase-field modeling and electronic structural analysis of flexoelectric effect at 180 degrees domain walls in ferroelectric PbTiO3.AMER INST 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".AMER INST PHYSICS 122.22(2017):-.