Ab initio studies on the stability and electronic structure of LiCoO2 (003) surfaces
文献类型：期刊论文
| 作者 | Hu, LY ; Xiong, ZH ; Ouyang, CY ; Shi, SQ ; Ji, YH ; Lei, MS ; Wang, ZX ; Li, H ; Huang, XJ ; Chen, LQ |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2005 |
| 卷号 | 71期号:12 |
| 关键词 | PROJECTOR AUGMENTED-WAVE LITHIUM INTERCALATION MOLECULAR-DYNAMICS ENERGY OXIDE DIFFRACTION TRANSITION BATTERIES LIXCOO2 SOLIDS |
| ISSN号 | 1098-0121 |
| 通讯作者 | Hu, LY: Chinese Acad Sci, Inst Phys, Lab Solid State Ion, POB 603, Beijing 100080, Peoples R China. |
| 中文摘要 | The electronic structures of 2 X 2 polar (003) surfaces of LiCoO2 have been studied using the first-principles. projector augmented-wave (PAW) method within the generalized gradient approximation (GGA), based on the density functional theory (DFT). Several geometry structure models were considered with different terminations in order to obtain the most stable structure. From cleavage energies of separation it reveals that, for LiCoO2 (003), the configuration with 0 termination on one side and Li termination on the other side was the most stable one. Because the exposed Li-O groups easily react with the electrolytes so that the structure is destroyed, this conclusion can indirectly explain the phenomenon that LiCoO2 coated by MgO possesses the more stable structure [J. Electrochem. Soc. 149, A466 (2002)]. It is also found that structure relaxation is considerably large, and the electronic density of states (DOS) shows large difference between (003) surfaces and bulk, with, for example, a decrease of the band gap between the valance band and the empty band in (003) surfaces region compared to the bulk. It is possible to reconstruct for the polar (003) surfaces of LiCoO2 crystallite. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/33389]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Hu, LY,Xiong, ZH,Ouyang, CY,et al. Ab initio studies on the stability and electronic structure of LiCoO2 (003) surfaces[J]. PHYSICAL REVIEW B,2005,71(12). |
| APA | Hu, LY.,Xiong, ZH.,Ouyang, CY.,Shi, SQ.,Ji, YH.,...&Chen, LQ.(2005).Ab initio studies on the stability and electronic structure of LiCoO2 (003) surfaces.PHYSICAL REVIEW B,71(12). |
| MLA | Hu, LY,et al."Ab initio studies on the stability and electronic structure of LiCoO2 (003) surfaces".PHYSICAL REVIEW B 71.12(2005). |
入库方式： OAI收割
来源：物理研究所
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