Charge ordering induced metal-semiconductor transition in Ag2BiO3: A first-principles study
文献类型：期刊论文
| 作者 | Liu XJ ; Zhang S ; Chai P ; Meng J |
| 刊名 | chemical physics letters
 |
| 出版日期 | 2007 |
| 卷号 | 446期号:4-6页码:281-284 |
| ISSN号 | 0009-2614 |
| 关键词 | SUPERCONDUCTORS AG25BI3O18 |
| 通讯作者 | meng j |
| 中文摘要 | accurate ab initio density-functional calculations are performed to investigate the relationship of the ground-state crystal structures and electronic properties of ag2bio3 compound. the results indicate that ag2bio3 in pnna phase, in which the bismuth atoms occupy the same wyckoff positions, exhibits metallic conductivity, while in pnn2 and pn phases, ag2bio3 exhibits semiconducting character, which is in agreement with the experimental results. charge ordering is indeed induced by the crystal inversion twin in the pnn2 phase compared with the pnna phase. in the low temperature phase pn, the charge ordering is similar to that of pnn2 phase although it is more distorted in pn phase. in addition, the calculation indicates that the charge ordering is caused in the 6s electron rearrangement. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000250366100008 |
| 公开日期 | 2010-07-13 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/14243]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Liu XJ,Zhang S,Chai P,et al. Charge ordering induced metal-semiconductor transition in Ag2BiO3: A first-principles study[J]. chemical physics letters,2007,446(4-6):281-284. |
| APA | Liu XJ,Zhang S,Chai P,&Meng J.(2007).Charge ordering induced metal-semiconductor transition in Ag2BiO3: A first-principles study.chemical physics letters,446(4-6),281-284. |
| MLA | Liu XJ,et al."Charge ordering induced metal-semiconductor transition in Ag2BiO3: A first-principles study".chemical physics letters 446.4-6(2007):281-284. |
入库方式： OAI收割
来源：长春应用化学研究所
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