First-principles study on electronic structure of LiFePO4

被引：26

作者：

Jiang, Jun ^{[1
]}

Ouyang, Chuying ^{[1
]}

Li, Hong ^{[1
]}

Wang, Zhaoxiang ^{[1
]}

Huang, Xuejie ^{[1
]}

Chen, Liquan ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Phys, Lab Solid State Ion, Beijing 100080, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2007年 / 143卷 / 03期

关键词：

olivine LiFePO4; electronic structure; electronic states;

D O I：

10.1016/j.ssc.2007.05.004

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic structure and band structure of olivine LiFePO4 and its virtually delithiated product FePO4 are compared based on first-principles calculations. It is found that Li intercalation mainly impacts the electronic and band structures of the Fe atom. Total static energy calculations indicate that it is more difficult for lithium to transfer in LiFePO4 than in FePO4. (c) 2007 Elsevier Ltd. All rights reserved.

引用

页码：144 / 148

页数：5

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