Ab initio studies of structural and electronic properties of Li4Ti5O12 spinel

被引：305

作者：

Ouyang, C. Y. ^{[1
]}

Zhong, Z. Y.

Lei, M. S.

机构：

[1] Ecole Polytech Fed Lausanne, IRRMA, CH-1015 Lausanne, Switzerland

[2] Jiangxi Normal Univ, Dept Phys, Nanchang 330027, Peoples R China

来源：

ELECTROCHEMISTRY COMMUNICATIONS | 2007年 / 9卷 / 05期

基金：

中国国家自然科学基金;

关键词：

lithium ion batteries; electronic structure; first principles calculations; Li4Ti5O12;

D O I：

10.1016/j.elecom.2007.01.013

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

Structural and electronic properties of Li4Ti5O12 spinel are studied from density functional theory based first principles calculations. Differences on these properties between delithiated state Li4Ti5O12 and lithiated state Li7Ti5O12 are compared. The optimized lattice constant of Li4Ti5O12 is 8.619 angstrom, which is even a little larger (0.2%) than 8.604 angstrom of the lithiated state Li7Ti5O12. The arrangement of the Li and Ti atoms at the 16d sites of the spinet structure is also investigated in a cubic unit cell. Large 1 x 1 x 3 supercell models are constructed and used to calculate the total energy and electronic structure. The average intercalation potential is also calculated, with metallic lithium as reference. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：1107 / 1112

页数：6

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