Study on electronic structure of spinel cathode compounds by first principle method

被引：0

作者：

Liu, HX ^{[1
]}

Gan, XY ^{[1
]}

Zhu, XJ ^{[1
]}

Hu, C ^{[1
]}

Zhao, SX ^{[1
]}

Zhou, J ^{[1
]}

Ouyang, SX ^{[1
]}

机构：

[1] Wuhan Univ Technol, State Key Lab Adv Technol Mat Synth & Proc, Wuhan 430070, Peoples R China

来源：

SOLID STATE IONICS: THE SCIENCE AND TECHNOLOGY OF IONS IN MOTION | 2004年

关键词：

D O I：

10.1142/9789812702586_0064

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

In present paper DV-X alpha method was employed to calculate the electronic structure of cathode materials LiMn2O4 and LiCoxMn(2-x)O(4-y)Sy. Cluster models for the calculation on the electronic structures of those materials were chosen to get the atomic charge, bond order, and charge density in different clusters. The purpose of this study is trying to elucidate the influence of S-Co on electrical properties of cathode materials. The results shown that the introduce of S-Co could increase the stability of spinel structure for the cathode material LiCoxMn(2-x)O(4-y)Sy. The Jahn-Teller effects of LiCoxMn(2-x)O(4-y)Sy did not happen easily as LiMn2O4 The calculation results agreed with our experimental date of the electrochemical properties of LiCoxMn(2-x)O(4-y)Sy.

引用

页码：583 / 590

页数：8

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