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.
	2017-12-14
发表期刊	AMER INST PHYSICS
ISSN	0021-8979
卷号	122 期号:22 页码:-
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.
部门归属	[wang, yu-jia ; zhu, yin-lian ; ma, xiu-liang] chinese acad sci, shenyang natl lab mat sci, inst met res, 72 wenhua rd, shenyang 110016, liaoning, peoples r china ; [li, jiangyu] chinese acad sci, univ town shenzhen, shenzhen inst adv technol, shenzhen key lab nanobiomech, shenzhen 518055, guangdong, peoples r china ; [li, jiangyu] univ washington, dept mech engn, seattle, wa 98195 usa ; [ma, xiu-liang] 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 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]
收录类别	SCI
语种	英语
WOS记录号	WOS:000418349300017
引用统计	被引频次：19[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/78933
专题	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):-.