| First principles studies on the electronic structures of LiMxFe1-xPO4 （M = Co, Ni and Rh） |
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| 引用本文： | 欧阳小芳,施思齐,欧阳楚英,姜迪友,刘德生,叶志清,雷敏生.First principles studies on the electronic structures of LiMxFe1-xPO4 （M = Co, Ni and Rh）[J].中国物理 B,2007,16(10):3042-3045. |
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| 作者姓名： | 欧阳小芳 施思齐 欧阳楚英 姜迪友 刘德生 叶志清 雷敏生 |
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| 作者单位： | Department of Physics, Jiangxi Normal University, Nanchang 330022, China;Department of Physics, Zhejiang Sci-Tech University, Hangzhou 310018, China;Key Laboratory of Advanced Textile Materials and
Manufacturing Technology (Zhejiang Sci-Tech University), Ministry of Education, Hangzhou 310018, China;Department of Physics, Jiangxi Normal University, Nanchang 330022, China;Department of Physics, Jiangxi Normal University, Nanchang 330022, China;Department of Physics, Jiangxi Normal University, Nanchang 330022, China;Department of Physics, Jiangxi Normal University, Nanchang 330022, China;Key Laboratory for Opt-electronics of Jiangxi Province,
Nanchang 330022 China;Department of Physics, Jiangxi Normal University, Nanchang 330022, China;Key Laboratory for Opt-electronics of Jiangxi Province,
Nanchang 330022 China |
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| 基金项目： | Project supported by
the National Natural Science Foundation of China (Grant Nos
10604023 and 10564002), the Natural Science Foundation of
Jiangxi Province (Grant No 0512017), the Science Foundation of
Jiangxi Provincial Education Department (Grant No GJJ |
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| 摘 要： | The local crystal structures and electronic structures of LiMxFe1-xPO4 （M = Co, Ni, Rh） are studied through first-principles calculations. The lattice constants and unit cell volumes are smaller for the Co and Ni doped materials than for pure LiFePO4, while larger than for the Rh doped material. The local structures around M atoms in the doped materials are studied in details. The total density of states （DOS） and atomic projected DOS （PDOS） are all calculated and analysed in detail. The results give a reasonable prediction to the improvement of electronic conductivity through Fe-site doping in LiFePO4 material.
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| 关 键 词： | 橄榄石 晶体结构 电子结构 状态密度 基本原理 |
| 收稿时间： | 2007-02-21 |
| 修稿时间： | 4/9/2007 12:00:00 AM |
First principles studies on the electronic structures of LiMxFe1-xPO4 (M=Co, Ni and Rh) |
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| Ouyang Xiao-Fang,Shi Si-Qi,Ouyang Chu-Ying,Jiang Di-You,Liu De-Sheng,Ye Zhi-Qing and Lei Min-Sheng.First principles studies on the electronic structures of LiMxFe1-xPO4 (M=Co, Ni and Rh)[J].Chinese Physics B,2007,16(10):3042-3045. |
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| Authors: | Ouyang Xiao-Fang Shi Si-Qi Ouyang Chu-Ying Jiang Di-You Liu De-Sheng Ye Zhi-Qing and Lei Min-Sheng |
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| Institution: | Department of Physics, Jiangxi Normal University, Nanchang 330022, China b;Zhejiang Sci-Tech University |
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| Abstract: | The local crystal structures and electronic structures of
LiMxFe1-xPO4 $(M$ = Co, Ni, Rh) are studied through
first-principles calculations. The lattice constants and unit cell
volumes are smaller for the Co and Ni doped materials than for pure
LiFePO$_{4}$, while larger than for the Rh doped material. The local
structures around $M$ atoms in the doped materials are studied in
details. The total density of states (DOS) and atomic projected DOS
(PDOS) are all calculated and analysed in detail. The results give a
reasonable prediction to the improvement of electronic conductivity
through Fe-site doping in LiFePO4 material. |
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| Keywords: | electronic properties density
of states first principles olivine |
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