First Principles Study on Na x Li 1− x FePO 4 As Cathode Material for Rechargeable Lithium Batteries
作者： Ouyang Chu-Ying , Wang De-Yu , Shi Si-Qi , Wang Zhao-Xiang , Li Hong
DOI: 10.1088/0256-307X/23/1/019
关键词:
摘要: The electronic structure and ionic dynamic properties of pure Na doped (Li site) LiFePO4 have been investigated by first-principles calculations. band gap the material is much narrow than that undoped one, indicating better conductive properties. First-principles based molecular simulations performed to examine migration energy barriers for Li ion diffusion. results shown diffusion decreased a little along one-dimensional pathway, property also improved, as compared with high valance doping (such Cr) cases.
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