| The evolution of polarization inside ultrathin PbTiO3 films: a theoretical study | |
| Xue, Y. B.; Chen, D.; Wang, Y. J.; Tang, Y. L.; Zhu, Y. L.; Ma, X. L. | |
| 通讯作者 | Chen, D.(dchen@imr.ac.cn) |
| 2015-07-03 | |
| 发表期刊 | PHILOSOPHICAL MAGAZINE
 |
| ISSN | 1478-6435 |
| 卷号 | 95期号:19页码:2067-2077 |
| 摘要 | How to control the material properties by manipulating the unitcell thickness is crucial for applications of ferroelectric ultrathin films. To understand the polarization behaviour of ultrathin PbTiO3 (PTO) films grown on SrTiO3 (STO) substrate, we have systematically explored the strength and direction of polarization in each unitcell layer, using density functional theory combined with Born effective charge method. Strikingly, we find that the polar state of ultrathin PTO films is a composite result depending not only on thickness but also on boundary condition, initial polarization direction, etc. Besides, we also studied the surface effect on the polarization in the thicker PTO films for comparison with the ultrathin ones, which suggests that the surface effect is basically confined in a small range (3-5 unitcells thick at surface region) no matter what kinds of surface terminations and polarization directions. |
| 关键词 | ultrathin films first-principles calculation polarization |
| 资助者 | National Natural Science Foundation of China ; National Basic Research Program of China |
| DOI | 10.1080/14786435.2015.1047810 |
| 收录类别 | SCI |
| 语种 | 英语 |
| 资助项目 | National Natural Science Foundation of China[51231007] ; National Natural Science Foundation of China[51171190] ; National Natural Science Foundation of China[51371176] ; National Natural Science Foundation of China[51401212] ; National Basic Research Program of China[2014CB921002] |
| WOS研究方向 | Materials Science ; Mechanics ; Metallurgy & Metallurgical Engineering ; Physics |
| WOS类目 | Materials Science, Multidisciplinary ; Mechanics ; Metallurgy & Metallurgical Engineering ; Physics, Applied ; Physics, Condensed Matter |
| WOS记录号 | WOS:000356960700004 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.imr.ac.cn/handle/321006/80979 |
| 通讯作者 | Chen, D. |
| 作者单位 | Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xue, Y. B.,Chen, D.,Wang, Y. J.,et al. The evolution of polarization inside ultrathin PbTiO3 films: a theoretical study[J]. PHILOSOPHICAL MAGAZINE,2015,95(19):2067-2077. |
| APA | Xue, Y. B.,Chen, D.,Wang, Y. J.,Tang, Y. L.,Zhu, Y. L.,&Ma, X. L..(2015).The evolution of polarization inside ultrathin PbTiO3 films: a theoretical study.PHILOSOPHICAL MAGAZINE,95(19),2067-2077. |
| MLA | Xue, Y. B.,et al."The evolution of polarization inside ultrathin PbTiO3 films: a theoretical study".PHILOSOPHICAL MAGAZINE 95.19(2015):2067-2077. |
| 条目包含的文件 | 条目无相关文件。 | |||||
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