First-principle investigations of n doping in LiFePO4
文献类型：期刊论文
| 作者 | Liu, ZJ ; Huang, XJ ; Wang, DS |
| 刊名 | SOLID STATE COMMUNICATIONS
 |
| 出版日期 | 2008 |
| 卷号 | 147期号:11-12页码:505 |
| 关键词 | LITHIUM SPECTROSCOPY ELECTRODES PHOSPHATES TRANSITION SYSTEM IRON |
| ISSN号 | 0038-1098 |
| 通讯作者 | Huang, XJ: Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100080, Peoples R China. |
| 中文摘要 | N doped LiFePO4 has been investigated by using first-principle calculations with the projector augmented wave (PAW) method. The effect of N doping on its crystal structure, charge distribution and transport properties have been studied within the Generalized Gradient Approximation (GGA) + U framework. To maintain charge balance, the valence of the Fe nearest to N appears as Fe3+, and it will benefit for the hopping of electrons. The Elastic band method was used to calculate the activation energy for Li diffusion. N doping leads to slightly lower activation energy. (C) 2008 Elsevier Ltd. All rights reserved. |
| 收录类别 | SCI |
| 资助信息 | 863 project [2006AA03Z228] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38221]  |
| 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 | Liu, ZJ,Huang, XJ,Wang, DS. First-principle investigations of n doping in LiFePO4[J]. SOLID STATE COMMUNICATIONS,2008,147(11-12):505. |
| APA | Liu, ZJ,Huang, XJ,&Wang, DS.(2008).First-principle investigations of n doping in LiFePO4.SOLID STATE COMMUNICATIONS,147(11-12),505. |
| MLA | Liu, ZJ,et al."First-principle investigations of n doping in LiFePO4".SOLID STATE COMMUNICATIONS 147.11-12(2008):505. |
入库方式： OAI收割
来源：物理研究所
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