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)‡
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
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.
Received: 21 February 2007
Revised: 09 April 2007
Accepted manuscript online:
Fund: 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
Cite this article:
Ouyang Xiao-Fang(欧阳小芳), Shi Si-Qi(施思齐), Ouyang Chu-Ying(欧阳楚英), Jiang Di-You(姜迪友), Liu De-Sheng(刘德生), Ye Zhi-Qing(叶志清), and Lei Min-Sheng(雷敏生) First principles studies on the electronic structures of LiMxFe1-xPO4 (M=Co, Ni and Rh) 2007 Chinese Physics 16 3042
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