A First Principle Study of Electronic Structure and Site Occupancy of Cation doped LiFePO4 Cathode Material

@inproceedings{Zhang2018AFP,
  title={A First Principle Study of Electronic Structure and Site Occupancy of Cation doped LiFePO4 Cathode Material},
  author={Hong Liang Zhang},
  year={2018}
}
Cation doping could be adopted as an effective method to optimize the electrochemical performance of Li-ion battery cathode materials. However, there is still major controversy regarding the site occupation behavior in the lattice following cation doping. To determine the preferred dopant sites in LiFePO4 and the general relation with ionic charge and/or size, density functional theory (DFT) was adopted to calculate the models of a range of dopants with charges varying from +1 to +6 doped at… CONTINUE READING

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