First principles study on Mn-doped LiFePO4 as cathode material for rechargeable lithium batteries

摘要：

The electronic structure and diffusion energy harriers of Li ions in pure and Mn-doped LiFeP04 have been studied using density functional theory (DFT). The results demonstrate clearly that Fe一O covalent bond is weaker than P一O covalent bond. Pure LiFeP04 has band gap of 0. 56 eV and diffusion energy harrier of 2. 57eV for Li ions, while the dopant has small band gap of 0.25 eV and low diffusion energy barrier of 2. 31 eV, which indicates that the electronic and ionic conductivity of LiFeP04 have been improved owing to doping.

关键词： 锂电池电极 阴极材料 分子结构 电子扩散

作者: 许芳伟 薛卫东 WANG Ming-xi SU Rong

会议类型: 国内会议

会议名称: 第十四届全国原子与分子物理学术会议

会议地点: 沈阳

会议语种:英文

页码: 128-132

在线出版日期: 2007-08-01（万方平台首次上网日期，不代表论文的发表时间）