First-principles study of charged steps on 180 degrees domain walls in ferroelectric PbTiO3
文献类型：期刊论文
| 作者 | 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. |
| 刊名 | AMER INST PHYSICS
 |
| 出版日期 | 2017-08-07 |
| 卷号 | 122期号:5页码:- |
| ISSN号 | 0021-8979 |
| 英文摘要 | 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). |
| 学科主题 | Physics, Applied |
| 语种 | 英语 |
| 资助机构 | National Natural Science Foundation of China [51671194, 51571197, 51371176, 51401212]; Chinese Academy of Sciences [QYZDJ-SSW-JSC010]; NSFC-Guangdong Joint Fund [U1501501] |
| 公开日期 | 2018-01-10 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/79154]  |
| 专题 | 金属研究所_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):-. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。