中国物理B ›› 2007, Vol. 16 ›› Issue (10): 3042-3045.doi: 10.1088/1009-1963/16/10/037

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First principles studies on the electronic structures of LiMxFe1-xPO4 (M=Co, Ni and Rh)

欧阳小芳1, 欧阳楚英1, 姜迪友1, 刘德生1, 叶志清2, 雷敏生2, 施思齐3   

  1. (1)Department of Physics, Jiangxi Normal University, Nanchang 330022, China; (2)Department of Physics, Jiangxi Normal University, Nanchang 330022, China;Key Laboratory for Opt-electronics of Jiangxi Province, Nanchang 330022 China; (3)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
  • 收稿日期:2007-02-21 修回日期:2007-04-09 出版日期:2007-10-08 发布日期:2007-10-08
  • 基金资助:
    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

First principles studies on the electronic structures of LiMxFe1-xPO4 (M=Co, Ni and Rh)

Ouyang Xiao-Fang(欧阳小芳)a), Shi Si-Qi(施思齐)b)c)†, Ouyang Chu-Ying(欧阳楚英)a), Jiang Di-You(姜迪友)a), Liu De-Sheng(刘德生)a), Ye Zhi-Qing(叶志清)a)d), and Lei Min-Sheng(雷敏生)a)d)‡   

  1. a Department of Physics, Jiangxi Normal University, Nanchang 330022, China; b Department of Physics, Zhejiang Sci-Tech University, Hangzhou 310018, China; c Key Laboratory of Advanced Textile Materials and Manufacturing Technology (Zhejiang Sci-Tech University), Ministry of Education, Hangzhou 310018, China; d Key Laboratory for Opt-electronics of Jiangxi Province, Nanchang 330022 China
  • Received:2007-02-21 Revised:2007-04-09 Online:2007-10-08 Published:2007-10-08
  • Supported by:
    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 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.

关键词: electronic properties, density of states, first principles, olivine

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.

Key words: electronic properties, density of states, first principles, olivine

中图分类号:  (Inorganic compounds)

  • 61.66.Fn
61.72.up (Other materials) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Ps (Other inorganic compounds)