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Antisite defects and Mg doping in LiFePO4: a first-principles investigation

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Abstract

Atomic and electronic structures of LiFePO4 with the antisite defect and Mg doping at Li and Fe sites have been investigated using first-principles density-functional theory with the on-site Coulomb interaction taken into account. It is demonstrated that the most favorable antisite defect type is the exchange defect, in which Li and Fe ions exchange positions. The resultant longer Fe–O bond and narrower band gap drop a hint that the electronic and ionic transport properties may be improved. For the case of Mg doping, Mg is preferentially doped at the Fe site instead of the Li site to form a new LiFe1−y Mg y PO4 solid solution, leading to a higher ionic conductivity. Moreover, the dependence of the electrochemical properties on the concentration of Mg dopant has also been discussed.

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Authors and Affiliations

  1. Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Xiasha College Park, Hangzhou, 310018, China

    Hua Zhang, Yuanhao Tang, Jingqin Shen, Xiaogui Xin, Lixia Cui, Lijiang Chen & Siqi Shi

  2. Renewable Energy Laboratory, Institute of Physics, Chinese Academy of Sciences, Beijing, 100190, China

    Hua Zhang, Siqi Shi & Liquan Chen

  3. Department of Physics, Jiangxi Normal University, Nanchang, 330022, China

    Chuying Ouyang

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  1. Hua Zhang
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  2. Yuanhao Tang
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  3. Jingqin Shen
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Correspondence to Siqi Shi.

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Zhang, H., Tang, Y., Shen, J. et al. Antisite defects and Mg doping in LiFePO4: a first-principles investigation. Appl. Phys. A 104, 529–537 (2011). https://doi.org/10.1007/s00339-011-6309-0

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  • DOI: https://doi.org/10.1007/s00339-011-6309-0

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