Structural, electronic and Li diffusion properties of LiFeSO4F

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	Structural, electronic and Li diffusion properties of LiFeSO4F
	Liu, ZJ ; Huang, XJ
刊名	SOLID STATE IONICS
	2010
卷号	181 期号:25-26 页码:1209
关键词	DENSITY-FUNCTIONAL THEORY LIFEPO4 CONDUCTIVITY LITHIUM MN FE NI CO INSULATORS CHEMISTRY
ISSN号	0167-2738
通讯作者	Huang, XJ (reprint author), Chinese Acad Sci, Beijing Natl Lab Condensed Matter, Inst Phys, Beijing 100190, Peoples R China.
中文摘要	The structural, electronic and Li diffusion properties of LiFeSO4F were analyzed by first-principles calculation under the DFT + U framework. The difference of the calculated lattice parameters and the reported data is within 3%. The redox potential of Fe2+/Fe3+ versus Li metal is 3.7 V. and phase separation of LiFeSO4F and FeSO4F is expected during Li extraction. Pure LiFeSO4F is an insulator with a band gap of 3.6 eV, while the band gap in the partially delithiated form Li1-xFeSO4F is obviously smaller. A very low Li migration energy of 0.3 eV is required in the partially delithiated form Li1-xFeSO4F, and the diffusion coefficient is estimated to be about 1.6*10(-7)cm(2)s(-1). (C) 2010 Elsevier B.V. All rights reserved.
收录类别	SCI
资助信息	National High Technology Research and Development Program of China (863 Program) [2009AA033101]
语种	英语
公开日期	2013-09-24
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/53393]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Liu, ZJ,Huang, XJ. Structural, electronic and Li diffusion properties of LiFeSO4F[J]. SOLID STATE IONICS,2010,181(25-26):1209.
APA	Liu, ZJ,&Huang, XJ.(2010).Structural, electronic and Li diffusion properties of LiFeSO4F.SOLID STATE IONICS,181(25-26),1209.
MLA	Liu, ZJ,et al."Structural, electronic and Li diffusion properties of LiFeSO4F".SOLID STATE IONICS 181.25-26(2010):1209.