| FIRST-PRINCIPLE ANALYSYS ON FINE STRUCTURE OF Pb0.5Sr0.5TiO3 | |
| Zhang Weihu1,2,3; Zhang Fuchun1,2,3; Zhang Zhiyong4; Yan Junfeng4 | |
| 作者部门 | 研究生部 |
| 2009-02-11 | |
| 发表期刊 | ACTA METALLURGICA SINICA
 |
| ISSN | 0412-1961 |
| 卷号 | 45期号:2页码:217-222 |
| 产权排序 | 1 |
| 摘要 | The electronic structures and properties of Ph0.5Sr0.5TiO3 (PST) were calculated by the. plane wave ultra soft pseudo-potential and virtual crystal approximate (VCA) technologies based upon the density function theory (DFT) within the general gradient approximation. The changed trend of the total energy of PST solid solution was analyzed, and the equilibrium configuration of A site cations (Pb and Sr) in the ferroelectric phase was determined. The calculated results revealed that, the energy of PST appeared minimum when the off-center displacement of Ti atom was up to 0.012 nm along (001) direction, The! strong hybridization between O 2p and Ti 3d and part hybridizations between O Pb and O-Sr showed in increase in the distortion of TiO6 octahedron and a reduce in the system total energy, which led to the formation of ferroelectric. domains. |
| 文章类型 | Article |
| 关键词 | Pb0.5sr0.5tio3 (Pst) Fine Structure Ferroelectric First-principle Virtual Crystal Approximation (Vca) |
| WOS标题词 | Science & Technology ; Technology |
| 收录类别 | SCI ; EI |
| 关键词[WOS] | (PB,SR)TIO3 THIN-FILMS ; FERROELECTRICITY ; ORIGIN |
| 语种 | 中文 |
| WOS研究方向 | Metallurgy & Metallurgical Engineering |
| WOS类目 | Metallurgy & Metallurgical Engineering |
| WOS记录号 | WOS:000264304600016 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.opt.ac.cn/handle/181661/11605 |
| 专题 | 研究生部 |
| 作者单位 | 1.Chinese Acad Sci, Xian Inst Opt & Precis Mech, Xian 710068, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100039, Peoples R China 3.Yanan Univ, Coll Phys & Elect Informat, Yanan 716000, Peoples R China 4.Northwest Univ, Informat Sci & Technol Inst, Xian 710127, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang Weihu,Zhang Fuchun,Zhang Zhiyong,et al. FIRST-PRINCIPLE ANALYSYS ON FINE STRUCTURE OF Pb0.5Sr0.5TiO3[J]. ACTA METALLURGICA SINICA,2009,45(2):217-222. |
| APA | Zhang Weihu,Zhang Fuchun,Zhang Zhiyong,&Yan Junfeng.(2009).FIRST-PRINCIPLE ANALYSYS ON FINE STRUCTURE OF Pb0.5Sr0.5TiO3.ACTA METALLURGICA SINICA,45(2),217-222. |
| MLA | Zhang Weihu,et al."FIRST-PRINCIPLE ANALYSYS ON FINE STRUCTURE OF Pb0.5Sr0.5TiO3".ACTA METALLURGICA SINICA 45.2(2009):217-222. |
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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 | ||
| FIRST-PRINCIPLE ANAL（973KB） | 期刊论文 | 出版稿 | 限制开放 | CC BY-NC-SA | 请求全文 | |
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