First Principles Study on NaxLi1-x FePO4 As Cathode Material for Rechargeable Lithium Batteries

• 来源期刊: 中国物理快报（英文版）
• 年，卷（期）: 2006,（1）
• 页码范围: 61-64
• 页数: 4页
• 语种: 英文

摘要

The electronic structure and ionic dynamic properties of pure and Na doped (Li site) LiFePO4 have been investigated by first-principles calculations.The band gap of the Na doped material is much narrow than that of the undoped one,indicating of better electronic conductive properties.First-principles based molecular dynamic simulations have been performed to examine the migration energy barriers for the Li ion diffusion.The results shown that the energy barriers for Li diffusion decreased a little along the one-dimensional diffusion pathway,indicating that the ionic conductive property is also improved.as compared with the high valance doping (such as Cr) cases.