Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study
文献类型：期刊论文
| 作者 | Franchini, C.1,2,3; Chen, Xing-Qiu3; Podloucky, R.2,4 |
| 刊名 | JOURNAL OF PHYSICS-CONDENSED MATTER
 |
| 出版日期 | 2011-02-02 |
| 卷号 | 23期号:4页码:5 |
| ISSN号 | 0953-8984 |
| DOI | 10.1088/0953-8984/23/4/045004 |
| 通讯作者 | Franchini, C.(cesare.franchini@univie.ac.at) |
| 英文摘要 | We discuss the structural and electronic properties of tetragonal CuO grown on SrTiO3(100) by means of hybrid density functional theory. Our analysis explains the anomalously large Cu-O vertical distance observed in the experiments (approximate to 2.7 angstrom) in terms of a peculiar frustration between two competing local Cu-O environments characterized by different in-plane and out-of-plane bond lengths and Cu electronic populations. The proper inclusion of substrate effects is crucial to understanding the tetragonal expansion and to reproduce correctly the measured valence band spectrum for a CuO thickness of 3-3.5 unit cells, in agreement with the experimentally estimated thickness. |
| 资助项目 | FP7 European Community ; FWF[F4110-N13] ; Chinese Academy Science ; NSFC[51050110444] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000286142800005 |
| 出版者 | IOP PUBLISHING LTD |
| 资助机构 | FP7 European Community ; FWF ; Chinese Academy Science ; NSFC |
| 源URL | [http://ir.imr.ac.cn/handle/321006/104744]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Franchini, C. |
| 作者单位 | 1.Univ Vienna, Fac Phys, A-1090 Vienna, Austria 2.Ctr Computat Mat Sci, A-1090 Vienna, Austria 3.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China 4.Univ Vienna, Inst Phys Chem, A-1090 Vienna, Austria |
| 推荐引用方式 GB/T 7714 | Franchini, C.,Chen, Xing-Qiu,Podloucky, R.. Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2011,23(4):5. |
| APA | Franchini, C.,Chen, Xing-Qiu,&Podloucky, R..(2011).Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study.JOURNAL OF PHYSICS-CONDENSED MATTER,23(4),5. |
| MLA | Franchini, C.,et al."Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study".JOURNAL OF PHYSICS-CONDENSED MATTER 23.4(2011):5. |
入库方式： OAI收割
来源：金属研究所
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