First-Principles Investigation on the Lithium Ion Insertion/Extraction in Trirutile LixFeF₃

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  • ZHENG Yin
    Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University
  • LI Rui-Fa
    Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University
  • WU Shun-Qing
    Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University
  • WEN Yu-Hua
    Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University
  • ZHU Zi-Zhong
    Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University
  • YANG Yong
    State Key Lab for Physical Chemistry of Solid Surfaces, Xiamen University

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  • First-Principles Investigation on the Lithium Ion Insertion/Extraction in Trirutile Li<i><sub>x</sub></i>FeF<sub>3</sub>

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The crystalline and electronic structures of lithium insertion/extractions in trirutile LixFeF3 as well as the intercalation/deintercalation average voltages have been investigated using the density functional theory within the DFT+U framework. Our calculations give a good prediction of the average voltages with the reaction proceeds in a single phase way for the LixFeF3 (x = 0.25–0.75). The crystalline structures and electronic structures are also analyzed in detail in order to understand the effects of Li intercalation/deintercalation and the magnetic properties in trirutile LixFeF3. It is found that Li0.25FeF3 and Li0.75FeF3 are ferrimagnetic, while Li0.5FeF3 and LiFeF3 are antiferromagnetic.

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  • Electrochemistry

    Electrochemistry 81 (1), 12-15, 2013

    公益社団法人　電気化学会

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