Effect of C doping on the structural and electronic properties of LiFePO4： A first-principles investigation

Using first-principles calculations within the generalized gradient approximation （GGA） ＋U framework, we inves- tigate the effect of C doping on the structural and electronic properties of LiFePO4. The calculated formation energies indicate that C doped at O sites is energetically favoured, and that...

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Bibliographic Details
Published in:中国物理B：英文版 2012-09, Vol.21 (9), p.470-476
Main Author: 许桂贵 吴景 陈志高 林应斌 黄志高
Format: Article
Language:English
Subjects:
C掺杂
导电性能
广义梯度近似
电子性质
电荷平衡
磷酸铁锂
第一原理计算
结构
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Summary:Using first-principles calculations within the generalized gradient approximation （GGA） ＋U framework, we inves- tigate the effect of C doping on the structural and electronic properties of LiFePO4. The calculated formation energies indicate that C doped at O sites is energetically favoured, and that C dopants prefer to occupy 03 sites. The band gap of the C doped material is much narrow than that of the undoped one, indicating better electro- conductive properties. To maintain charge balance, the valence of the Fe nearest to C appears as Fe3＋, and it will be helpful to the hopping of electrons.
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/21/9/097401