| First principle study on electronic structure of nanocrystalline BaTiO3 ceramics | |
| Deng, Xiangyun ; Li, Longtu ; Wang, Xiaohui ; Gui, Zhilun | |
| 2010-05-10 ; 2010-05-10 ; OCT 23-26, 2005 | |
| 会议名称 | High-Performance Ceramics IV, Pts 1-3 ; 4th China International Conference on High-Performance Ceramics (CICC-4) ; Chengdu, PEOPLES R CHINA ; Web of Science |
| 关键词 | electronic structure first principle Nanocrystalline BaTiO3 Ceramics FERROELECTRICS Materials Science, Ceramics Materials Science, Composites |
| 中文摘要 | The full potential linearized augmented plane wave method within the generalized gradient approximation was used to calculate electronic structure of nanocrystalline BaTiO3 ceramics. We calculated the total and partial density of states of 50 nm BaTiO3 ceramics. The results show that the atoms distribution of nanograin BaTiO3 ceramics is different from those of coarse BaTiO3 ceramics. It is also revealed that the hybridization between Ti 3d and O 2p is very strong, which is very important to the ferroelectric stability of nanocrystalline BaTiO3 ceramics. |
| 会议录出版者 | TRANS TECH PUBLICATIONS LTD ; STAFA-ZURICH ; LAUBLSRUTISTR 24, CH-8717 STAFA-ZURICH, SWITZERLAND |
| 语种 | 英语 ; 英语 |
| 内容类型 | 会议论文 |
| 源URL | [http://hdl.handle.net/123456789/18544]  |
| 专题 | 清华大学 |
| 推荐引用方式 GB/T 7714 | Deng, Xiangyun,Li, Longtu,Wang, Xiaohui,et al. First principle study on electronic structure of nanocrystalline BaTiO3 ceramics[C]. 见:High-Performance Ceramics IV, Pts 1-3, 4th China International Conference on High-Performance Ceramics (CICC-4), Chengdu, PEOPLES R CHINA, Web of Science. |
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