Antisite defects and Mg doping in LiFePO4: a first-principles investigation

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	Antisite defects and Mg doping in LiFePO4: a first-principles investigation
	Zhang, H ; Tang, YH ; Shen, JQ ; Xin, XG ; Cui, LX ; Chen, LJ ; Ouyang, CY ; Shi, SQ ; Chen, LQ
刊名	APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
	2011
卷号	104 期号:2 页码:529
关键词	LI-ION BATTERIES WEBS COMPOSITE CATHODE LITHIUM BATTERIES PHOSPHO-OLIVINES DOPED LIFEPO4 FE CONDUCTIVITY PERFORMANCE ELECTRODES BEHAVIOR
ISSN号	0947-8396
通讯作者	Shi, SQ: Zhejiang Sci Tech Univ, Dept Phys, Ctr Optoelect Mat & Devices, Xiasha Coll Pk, Hangzhou 310018, Zhejiang, Peoples R China.
中文摘要	Atomic and electronic structures of LiFePO4 with the antisite defect and Mg doping at Li and Fe sites have been investigated using first-principles density-functional theory with the on-site Coulomb interaction taken into account. It is demonstrated that the most favorable antisite defect type is the exchange defect, in which Li and Fe ions exchange positions. The resultant longer Fe-O bond and narrower band gap drop a hint that the electronic and ionic transport properties may be improved. For the case of Mg doping, Mg is preferentially doped at the Fe site instead of the Li site to form a new LiFe1-y Mg (y) PO4 solid solution, leading to a higher ionic conductivity. Moreover, the dependence of the electrochemical properties on the concentration of Mg dopant has also been discussed.
收录类别	SCI
资助信息	National Natural Science Foundation of China (NSFC) [50802089, 51072183]; Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry of Education of China [[2008] 890]; Natural Science Foundation of Zhejiang Province [Y4090280]; Zhejiang Sci-Tech University [YCX-S10014]
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/33899]
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	Zhang, H,Tang, YH,Shen, JQ,et al. Antisite defects and Mg doping in LiFePO4: a first-principles investigation[J]. APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING,2011,104(2):529.
APA	Zhang, H.,Tang, YH.,Shen, JQ.,Xin, XG.,Cui, LX.,...&Chen, LQ.(2011).Antisite defects and Mg doping in LiFePO4: a first-principles investigation.APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING,104(2),529.
MLA	Zhang, H,et al."Antisite defects and Mg doping in LiFePO4: a first-principles investigation".APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING 104.2(2011):529.