First Principles Study on NaxLi1-xFePO4 As Cathode Material for Rechargeable Lithium Batteries

Chin. Phys. Lett.

2006, Vol. 23

Issue (1): 61-64 DOI:

Original Articles

First Principles Study on Na_xLi_1-xFePO₄ As Cathode Material for Rechargeable Lithium Batteries

OUYANG Chu-Ying^1,2;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

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OUYANG Chu-Ying, WANG De-Yu, SHI Si-Qi et al 2006 Chin. Phys. Lett. 23 61-64

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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.

Keywords: 31.15.Ar 71.20.-b 82.47.Aa 66.30.Ny

Published: 01 January 2006

PACS:	31.15.Ar
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	82.47.Aa	(Lithium-ion batteries)
	66.30.Ny	(Chemical interdiffusion; diffusion barriers)

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https://cpl.iphy.ac.cn/ OR https://cpl.iphy.ac.cn/Y2006/V23/I1/061

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	OUYANG Chu-Ying
	WANG De-Yu
	SHI Si-Qi
	WANG Zhao-Xiang
	LI Hong
	HUANG Xue-Jie
	CHEN Li-Quan

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