| Hydrogen-induced metallicity of SrTiO3 (001) surfaces: A density functional theory study | |
| Lin, Feng ; Wang, Shanying ; Zheng, Fawei ; Zhou, Gang ; Wu, Jian ; Gu, Bing-Lin ; Duan, Wenhui | |
| 2010-10-12 ; 2010-10-12 | |
| 关键词 | adsorption density functional theory distortion strontium compounds titanium compounds AUGMENTED-WAVE METHOD INDUCED DEGRADATION AB-INITIO RELAXATION CAPACITORS BATIO3 FILMS OXIDE TIO2 Physics, Condensed Matter |
| 中文摘要 | The effect of atomic hydrogen adsorption on TiO2-terminated and SrO-terminated SrTiO3 (001) surfaces is studied using density functional theory calculations. Several adsorption coverages (1/12, 1/6, 1/3, 1/2, 2/3, and 1 monolayer) are considered. It is found that the hydrogen adsorption shows site selectivity and causes remarkable surface distortion. Surface metallicity induced by the hydrogen adsorption is observed and revealed to be caused by the electron donation from hydrogen to the surface. Our results suggest a mechanism of hydrogen-induced degradation and hydrogen-sensitive I-V characteristics of SrTiO3-based devices. |
| 语种 | 英语 ; 英语 |
| 出版者 | AMER PHYSICAL SOC ; COLLEGE PK ; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA |
| 内容类型 | 期刊论文 |
| 源URL | [http://hdl.handle.net/123456789/81576]  |
| 专题 | 清华大学 |
| 推荐引用方式 GB/T 7714 | Lin, Feng,Wang, Shanying,Zheng, Fawei,et al. Hydrogen-induced metallicity of SrTiO3 (001) surfaces: A density functional theory study[J],2010, 2010. |
| APA | Lin, Feng.,Wang, Shanying.,Zheng, Fawei.,Zhou, Gang.,Wu, Jian.,...&Duan, Wenhui.(2010).Hydrogen-induced metallicity of SrTiO3 (001) surfaces: A density functional theory study.. |
| MLA | Lin, Feng,et al."Hydrogen-induced metallicity of SrTiO3 (001) surfaces: A density functional theory study".(2010). |
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