On-Site Correlation of p-Electron in d(10) Semiconductor Zinc Oxide
文献类型：期刊论文
| 作者 | Deng, Xiao-Yan1; Liu, Guang-Hua2; Jing, Xi-Ping3; Tian, Guang-Shan4 |
| 刊名 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
 |
| 出版日期 | 2014-04-05 |
| 卷号 | 114期号:7页码:468-472 |
| 关键词 | Semiconductor Oxides Dft Plus u Coulomb Repulsion On-site Correlation |
| ISSN号 | 0020-7608 |
| DOI | 10.1002/qua.24593 |
| 英文摘要 | Using GGA+U approach based on the density functional theory, the on-site correlation and the electronic structure of wurtzite zinc oxide are investigated. By atomic population analysis, the zinc 3d orbital is found to be almost fully filled, but the oxygen 2p orbital is partially filled. So, the zinc oxide can be approximately regarded as a sort of d(10) semiconductor. Similar to that of d(0) magnets found previously, the on-site Coulomb repulsion of 2p orbital in such a d(10) system is shown to be also indispensable in addition to that of 3d orbital. As the unconventional on-site Coulomb repulsion of O 2p is considered, the theoretical results agree with the previous experimental observations satisfactorily. The partial density of states shows significant OZn hybridization in the valence band, but it decreases a little as the on-site correlations are taken into account. (c) 2013 Wiley Periodicals, Inc. |
| 语种 | 英语 |
| WOS记录号 | WOS:000331373900006 |
| 出版者 | WILEY-BLACKWELL |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/52403]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Deng, Xiao-Yan |
| 作者单位 | 1.Tianjin Polytech Univ, Grad Sch, Tianjin 300387, Peoples R China 2.Tianjin Polytech Univ, Dept Phys, Tianjin 300387, Peoples R China 3.Peking Univ, Beijing Natl Lab Mol Sci, State Key Lab Rare Earth Mat Chem & Applicat, Coll Chem & Mol Engn, Beijing 100871, Peoples R China 4.Peking Univ, Sch Phys, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Deng, Xiao-Yan,Liu, Guang-Hua,Jing, Xi-Ping,et al. On-Site Correlation of p-Electron in d(10) Semiconductor Zinc Oxide[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2014,114(7):468-472. |
| APA | Deng, Xiao-Yan,Liu, Guang-Hua,Jing, Xi-Ping,&Tian, Guang-Shan.(2014).On-Site Correlation of p-Electron in d(10) Semiconductor Zinc Oxide.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,114(7),468-472. |
| MLA | Deng, Xiao-Yan,et al."On-Site Correlation of p-Electron in d(10) Semiconductor Zinc Oxide".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 114.7(2014):468-472. |
入库方式： OAI收割
来源：化学研究所
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