Huge mobility difference between the neutral and charged steps on 180° domain walls of PbTiO<sub>3</sub> by first-principles calculations

doi:10.1063/5.0176175

IMR OpenIR

	Huge mobility difference between the neutral and charged steps on 180° domain walls of PbTiO₃ by first-principles calculations
	Fang, Zhong 1,2; Wang, Yu-Jia 1; Tang, Yun-Long 1; Zhu, Yin-Lian 3,4; Ma, Xiu-Liang 3,5
通讯作者	Wang, Yu-Jia(yjwang@imr.ac.cn)
	2024-01-28
发表期刊	JOURNAL OF APPLIED PHYSICS
ISSN	0021-8979
卷号	135 期号:4 页码:9
摘要	The microscopic mechanism of ferroelectric switching is the motion of domain walls, which is actually accomplished by the movement of tiny steps on the domain walls. Using first-principles calculations, the detailed polarization structures and the motion barriers of neutral and charged steps on 180 degrees domain walls of prototypical ferroelectrics PbTiO3 are elaborately revealed in this study. While the Bloch components get weakened near all neutral steps, they become weakened/strengthened near the head-to-head/tail-to-tail charged steps. The neutral step possesses a lower formation energy but a higher migration barrier, indicating that the charged step could move faster. Based on these results, the possible motion picture of steps on one 180 degrees domain wall of tetragonal ferroelectrics is proposed, which provides a better understanding of the mechanism of domain wall motion and may shed light on the future development of domain wall-based functional devices.
资助者	National Natural Science Foundation of China10.13039/501100001809 ; National Natural Science Foundation of China ; Shenyang National Laboratory for Materials Science ; Youth Innovation Promotion Association CAS ; Scientific Instrument Developing Project of CAS
DOI	10.1063/5.0176175
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China10.13039/501100001809[52122101] ; National Natural Science Foundation of China10.13039/501100001809[51971223] ; National Natural Science Foundation of China[L2019R06] ; National Natural Science Foundation of China[L2019R08] ; National Natural Science Foundation of China[L2019F01] ; National Natural Science Foundation of China[L2019F13] ; Shenyang National Laboratory for Materials Science[2021187] ; Shenyang National Laboratory for Materials Science[Y202048] ; Youth Innovation Promotion Association CAS[YJKYYQ20200066] ; Scientific Instrument Developing Project of CAS
WOS研究方向	Physics
WOS类目	Physics, Applied
WOS记录号	WOS:001200569900019
出版者	AIP Publishing
引用统计	被引频次：1[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/321006/185703
专题	中国科学院金属研究所
通讯作者	Wang, Yu-Jia
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Wenhua Rd 72, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Wenhua Rd 72, Shenyang 110016, Peoples R China 3.Songshan Lake Mat Lab, Dongguan 523808, Guangdong, Peoples R China 4.Hunan Univ Sci & Technol, Sch Mat Sci & Engn, Xiangtan 411201, Peoples R China 5.Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Fang, Zhong,Wang, Yu-Jia,Tang, Yun-Long,et al. Huge mobility difference between the neutral and charged steps on 180° domain walls of PbTiO₃ by first-principles calculations[J]. JOURNAL OF APPLIED PHYSICS,2024,135(4):9.
APA	Fang, Zhong,Wang, Yu-Jia,Tang, Yun-Long,Zhu, Yin-Lian,&Ma, Xiu-Liang.(2024).Huge mobility difference between the neutral and charged steps on 180° domain walls of PbTiO₃ by first-principles calculations.JOURNAL OF APPLIED PHYSICS,135(4),9.
MLA	Fang, Zhong,et al."Huge mobility difference between the neutral and charged steps on 180° domain walls of PbTiO₃ by first-principles calculations".JOURNAL OF APPLIED PHYSICS 135.4(2024):9.