| Electronic Structure of PbxSr1-xTiO3 | |
| Zhang Fu-Chun2,3; Zhang Zhi-Yong1; Zhang Wei-Hu2,3; Yan Jun-Feng1; Yun Jiang-Ni1 | |
| 作者部门 | 研究生部 |
| 2009 | |
| 发表期刊 | ACTA PHYSICO-CHIMICA SINICA
 |
| ISSN | 1000-6818 |
| 卷号 | 25期号:1页码:61-66 |
| 产权排序 | 2 |
| 摘要 | Fine structures for PbxSr1-xTiO3 (PST) solid solutions with different mole ratios of Pb/Sr were calculated by adopting the plane wave ultra-soft pseudo-potential and virtual crystal approximation technology based on density functional theory (DFT) within the generalized gradient approximation. The equilibrium configuration of A-site cations (Pb and Sr) in the ferroelectric phase was determined. The fine structures for Pb(x)Sr(1-x)TiQ(3) were studied by using the virtual crystal approximation for mol ratios (x) of 0.6 and 0.7. The calculations reveal that the cell volume expands and the c/a ratio increases with an increase of Pb content. These results further indicate that the composition range of the cubic to tetragonal phase boundary is about 0.6 < x < 0.7 for the PST system. The spontaneous polarization value increases significantly and the PST behaves in a ferroelectric way when the off-center displacement of Ti is up to 0.01 nm along the [001] direction. |
| 文章类型 | Article |
| 关键词 | Ferroeletronic (Pb Density Functional Theory Sr)Tio3 Virtual Crystal Approximate |
| WOS标题词 | Science & Technology ; Physical Sciences |
| DOI | 10.3866/PKU.WHXB20090111 |
| 收录类别 | SCI |
| 关键词[WOS] | (PB,SR)TIO3 THIN-FILMS ; 1ST-PRINCIPLES ; DEPOSITION |
| 语种 | 中文 |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| WOS记录号 | WOS:000262685100011 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.opt.ac.cn/handle/181661/11601 |
| 专题 | 研究生部 |
| 作者单位 | 1.NW Univ Xian, Sch Informat Sci & Tcchnol, Xian 710127, Peoples R China 2.Chinese Acad Sci, Xian Inst Opt & Precis Mech, Xian 710068, Peoples R China 3.Yanan Univ, Coll Phys & Elect Informat, Yanan 716000, Shaanxi Prov, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang Fu-Chun,Zhang Zhi-Yong,Zhang Wei-Hu,et al. Electronic Structure of PbxSr1-xTiO3[J]. ACTA PHYSICO-CHIMICA SINICA,2009,25(1):61-66. |
| APA | Zhang Fu-Chun,Zhang Zhi-Yong,Zhang Wei-Hu,Yan Jun-Feng,&Yun Jiang-Ni.(2009).Electronic Structure of PbxSr1-xTiO3.ACTA PHYSICO-CHIMICA SINICA,25(1),61-66. |
| MLA | Zhang Fu-Chun,et al."Electronic Structure of PbxSr1-xTiO3".ACTA PHYSICO-CHIMICA SINICA 25.1(2009):61-66. |
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| 文件名称/大小 | 文献类型 | 版本类型 | 开放类型 | 使用许可 | ||
| Electronic Structure（377KB） | 期刊论文 | 出版稿 | 限制开放 | CC BY-NC-SA | 请求全文 | |
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