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First-principles study on doping and defect chemistry in LiCoO2
| Content Provider | Semantic Scholar |
|---|---|
| Author | Koyama, Yukinori Arai, Hajime Tanaka, Isao Uchimoto, Yoshiharu Ogumi, Zempachi |
| Copyright Year | 2013 |
| Abstract | Introduction Lithium transition-metal oxides are used as electro de active materials for lithium-ion batteries. To impr ove battery performance, doping to active materials is often carried out. The doped ions can be considered as ex trinsic point defects, and the doping may have an influence on native defects in the active materials. Since the p oint defects are associated with many properties of the materials, information on the doped ions as well as the native defects is of importance for understanding t he characteristics of the electrode active materials. We have reported theoretical study on the native defects in layered lithium transition-metal oxides such as LiCoO2 and LiNiO2 using first-principles calculations based on density functional theory (DFT) [1]. In th is study, we extend this approach to doping as extrins ic defects, and we report estimation of solubility lim it of the doped ions in LiCoO2 and effects of the doping on defect chemistry. |
| File Format | PDF HTM / HTML |
| DOI | 10.1149/ma2013-02/8/562 |
| Alternate Webpage(s) | https://ecs.confex.com/ecs/224/webprogram/Abstract/Paper23984/B4-0562.pdf |
| Alternate Webpage(s) | https://doi.org/10.1149/ma2013-02%2F8%2F562 |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
