Thickness dependent structural and electronic properties of CuO grown on SrTiO(3)(100): a hybrid density functional theory study
文献类型：期刊论文
| 作者 | C. Franchini ; X. Q. Chen ; R. Podloucky |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2011 |
| 卷号 | 23期号:4 |
| 关键词 | oxide transition metals |
| ISSN号 | 0953-8984 |
| 中文摘要 | We discuss the structural and electronic properties of tetragonal CuO grown on SrTiO(3)(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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/30332]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | C. Franchini,X. Q. Chen,R. Podloucky. Thickness dependent structural and electronic properties of CuO grown on SrTiO(3)(100): a hybrid density functional theory study[J]. Journal of Physics-Condensed Matter,2011,23(4). |
| APA | C. Franchini,X. Q. Chen,&R. Podloucky.(2011).Thickness dependent structural and electronic properties of CuO grown on SrTiO(3)(100): a hybrid density functional theory study.Journal of Physics-Condensed Matter,23(4). |
| MLA | C. Franchini,et al."Thickness dependent structural and electronic properties of CuO grown on SrTiO(3)(100): a hybrid density functional theory study".Journal of Physics-Condensed Matter 23.4(2011). |
入库方式： OAI收割
来源：金属研究所
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