First-principles calculations of electronic structures and absorption spectra of YAlO3 crystals with F center
文献类型：期刊论文
| 作者 | Jianyu Chen ; Guangjun Zhao ; Dunhua Cao ; Hongjun Li ; Shengming Zhou |
| 刊名 | computational materials science
 |
| 出版日期 | 2009 |
| 卷号 | 46期号:1页码:225-228 |
| 关键词 | YAlO3 crystal Electronic structures F centers Absorption spectra |
| 通讯作者 | guangjun zhao |
| 合作状况 | 国内 |
| 英文摘要 | the electronic structures and absorption spectra of perfect yalo3 crystal and yalo3 crystal containing f center (oxygen vacancy v2þ o catching two electrons) with lattice structure optimized were calculated using density functional theory code castep. the calculated electronic structures of yalo3 crystal containing f center appear new density of states in forbidden band compared with that of perfect yalo3 crystal and the calculated absorption spectra of the yalo3 containing f center along three lattice parameter directions exhibit absorption bands in the range from 200 to 300 nm which are in agreement with experimental values. these new absorption bands are caused by separated f center in yalo3 crystal. |
| 学科主题 | 光学材料 |
| 收录类别 | SCI |
| 资助信息 | national nature science foundation of china (grant no. 60607015) |
| 语种 | 英语 |
| WOS记录号 | WOS:000267928700030 |
| 公开日期 | 2010-04-26 |
| 源URL | [http://ir.siom.ac.cn/handle/181231/6611]  |
| 专题 | 上海光学精密机械研究所_激光与光电子功能材料研发中心 |
| 推荐引用方式 GB/T 7714 | Jianyu Chen,Guangjun Zhao,Dunhua Cao,et al. First-principles calculations of electronic structures and absorption spectra of YAlO3 crystals with F center[J]. computational materials science,2009,46(1):225-228. |
| APA | Jianyu Chen,Guangjun Zhao,Dunhua Cao,Hongjun Li,&Shengming Zhou.(2009).First-principles calculations of electronic structures and absorption spectra of YAlO3 crystals with F center.computational materials science,46(1),225-228. |
| MLA | Jianyu Chen,et al."First-principles calculations of electronic structures and absorption spectra of YAlO3 crystals with F center".computational materials science 46.1(2009):225-228. |
入库方式： OAI收割
来源：上海光学精密机械研究所
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