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

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概要

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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.

著者

• Yang Yong

  State Key Laboratory Of High Performance Ceramics And Superfine Microstructure Shanghai Institute Of

• WU Shun-Qing

  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

• ZHENG Yin

  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

• 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 LixFeF3
• First-Principles Investigation on the Lithium Ion Insertion/Extraction in Trirutile Li_xFeF_3

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