Cobalt suppressed Jahn-Teller effect in LiCo0.5Ni0.5O2 for lithium ion batteries

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	Cobalt suppressed Jahn-Teller effect in LiCo0.5Ni0.5O2 for lithium ion batteries
	Wang, JM ; Hu, JP ; Ouyang, CY ; Shi, SQ ; Lei, MS
刊名	SOLID STATE COMMUNICATIONS
	2011
卷号	151 期号:3 页码:234
关键词	ELECTRONIC-STRUCTURE CATHODE MATERIALS STABILITY LINIO2 LICOO2 CELLS
ISSN号	0038-1098
通讯作者	Ouyang, CY: Jiangxi Normal Univ, Dept Phys, Nanchang 330022, Peoples R China.
中文摘要	The structural and electronic properties of LiCo0.5Ni0.5O2 are studied from first principles calculations. Results show that Ni3+ ions in LiNiO2 have the (t(2g))(6)(dz(2))(1) electronic configuration, which gives rise to obvious Jahn-Teller (JT) distortion to the NiO6 octahedral in the lattice. In LiCo0.5Ni0.5O2 however, Ni ions exhibit a (t(2g))(6)(e(g))(2) electronic configuration that is no longer JT active. Co ions suppress JT distortion of NiO6 in LiCo0.5Ni0.5O2 through charge transfer from Co-3d orbital to nearby Ni-3d orbital. As a result the t(2g) orbital of Co-3d becomes partly empty, which makes the LiCo0.5Ni0.5O2 compound metallic and has better electrical conductivity than both LiCoO2 and LiNiO2. (C) 2010 Elsevier Ltd. All rights reserved.
收录类别	SCI
资助信息	NSFC [11064004, 50802089]; Science Foundation from Department of Education of Jiangxi province [GJJ-10398]
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/311004/34777]
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	Wang, JM,Hu, JP,Ouyang, CY,et al. Cobalt suppressed Jahn-Teller effect in LiCo0.5Ni0.5O2 for lithium ion batteries[J]. SOLID STATE COMMUNICATIONS,2011,151(3):234.
APA	Wang, JM,Hu, JP,Ouyang, CY,Shi, SQ,&Lei, MS.(2011).Cobalt suppressed Jahn-Teller effect in LiCo0.5Ni0.5O2 for lithium ion batteries.SOLID STATE COMMUNICATIONS,151(3),234.
MLA	Wang, JM,et al."Cobalt suppressed Jahn-Teller effect in LiCo0.5Ni0.5O2 for lithium ion batteries".SOLID STATE COMMUNICATIONS 151.3(2011):234.