Antisite defect of LiFePO4 : A first-principles study

被引：3
|
作者：
Zhang Hua [1 ]
Tang Yuan-Hao [1 ]
Zhou Wei-Wei [1 ]
Li Pei-Juan [1 ]
Shi Si-Qi [1 ]
机构：
[1] Zhejiang Sci Tech Univ, Dept Phys, Ctr Optoelect Mat & Devices, Hangzhou 310018, Zhejiang, Peoples R China
来源：
ACTA PHYSICA SINICA | 2010年 / 59卷 / 07期
基金：
中国国家自然科学基金;
关键词：
LiFePO4; antisite defect; first-principles calculations; PHOSPHO-OLIVINES; LITHIUM; FE; NI; CO; CONDUCTIVITY; PERFORMANCE; TRANSPORT; MN;
D O I：
10.7498/aps.59.5135
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The antisite defect, electronic conductivity and ionic dynamic properties of LiFePO4 have been investigated using first-principles density functional theory taking into account the on-site Coulomb interaction within the GGA + U scheme. Results indicate the Li/Fe exchange defect is the most preferred to occur in LiFePO4, which causes the Fe-O bond length to change in the direction favoring the formation of Li+ diffusion channels, hence improving the ionic dynamic properties of the olivine LiFePO4.
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收藏
页码：5135 / 5140
页数：6
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