Oxygen vacancy configuration of delta-bi2o3: an ab initio study
文献类型：期刊论文
| 作者 | Zhong, Guohua1; Wang, Yao; Dai, Zhenxiang; Wang, Jianglong; Zeng, Zhi |
| 刊名 | Physica status solidi b-basic solid state physics
 |
| 出版日期 | 2009 |
| 卷号 | 246期号:1页码:97-101 |
| ISSN号 | 0370-1972 |
| DOI | 10.1002/pssb.200844271 |
| 通讯作者 | Zhong, guohua(ghzhong_2007@163.com) |
| 英文摘要 | The oxygen vacancy configurations and electronic structures of delta-bi2o3 have been studies using the ab initio calculation full-potential linearized augmented plane-wave (fplapw) method and considering the relativistic effect in bi atoms in terms of spin orbital coupling. three vacancy structures < 111 >, < 110 > and < 100 >, were analyzed. it was found that the layered delta-bi2o3 with < 110 > vacancy alignment is the most stable. an indirect band gap of 0.46 ev was observed for this structure. additionally, the role of lone pair electrons as well as polarization during the diffusion of oxygen atoms have been investigated. (c) 2009 wiley-vch verlag gmbh & co. kgaa, weinheim |
| WOS关键词 | ELECTRONIC-STRUCTURE ; OXIDE ; CONDUCTIVITY ; BI2O3 ; TEMPERATURE ; BEHAVIOR ; GRADIENT |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Condensed Matter |
| 语种 | 英语 |
| WOS记录号 | WOS:000262992700013 |
| 出版者 | WILEY-BLACKWELL |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2398951 |
| 专题 | 中国科学院大学 |
| 通讯作者 | Zhong, Guohua |
| 作者单位 | 1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 2.Chinese Acad Sci, Grad Sch, Hefei 230031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhong, Guohua,Wang, Yao,Dai, Zhenxiang,et al. Oxygen vacancy configuration of delta-bi2o3: an ab initio study[J]. Physica status solidi b-basic solid state physics,2009,246(1):97-101. |
| APA | Zhong, Guohua,Wang, Yao,Dai, Zhenxiang,Wang, Jianglong,&Zeng, Zhi.(2009).Oxygen vacancy configuration of delta-bi2o3: an ab initio study.Physica status solidi b-basic solid state physics,246(1),97-101. |
| MLA | Zhong, Guohua,et al."Oxygen vacancy configuration of delta-bi2o3: an ab initio study".Physica status solidi b-basic solid state physics 246.1(2009):97-101. |
入库方式： iSwitch采集
来源：中国科学院大学
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。