First Principles Study on NaxLi1-xFePO4 As Cathode Material for Rechargeable Lithium Batteries
OUYANG Chu-Ying1,2, WANG De-Yu1, SHI Si-Qi1, WANG Zhao-Xiang1, LI Hong1, HUANG Xue-Jie1, CHEN Li-Quan1
1Laboratory for Solid State Ionics, Institute of Physics, Chinese Academy of Sciences, PO Box 603, Beijing 100080
2Department of Physics, Jiangxi Normal University, Nanchang 330027
First Principles Study on NaxLi1-xFePO4 As Cathode Material for Rechargeable Lithium Batteries
1Laboratory for Solid State Ionics, Institute of Physics, Chinese Academy of Sciences, PO Box 603, Beijing 100080
2Department of Physics, Jiangxi Normal University, Nanchang 330027
Abstract： 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.
OUYANG Chu-Ying;WANG De-Yu;SHI Si-Qi;WANG Zhao-Xiang;LI Hong;HUANG Xue-Jie;CHEN Li-Quan. First Principles Study on NaxLi1-xFePO4 As Cathode Material for Rechargeable Lithium Batteries[J]. 中国物理快报, 2006, 23(1): 61-64.
OUYANG Chu-Ying, WANG De-Yu, SHI Si-Qi, WANG Zhao-Xiang, LI Hong, HUANG Xue-Jie, CHEN Li-Quan. First Principles Study on NaxLi1-xFePO4 As Cathode Material for Rechargeable Lithium Batteries. Chin. Phys. Lett., 2006, 23(1): 61-64.
2006, Vol. 23 
