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• W1984934399 abstract "Crystal structure, electronic structure, and diffusion mechanism of Li ions in a new cathode material, Li3FePO4CO3, for Li-ion batteries were investigated based on first-principles calculations by using the GGA+U method. Eight possible elementary diffusion processes and three possible diffusion pathways of polaron–Li vacancy complex were revealed. The quasi-three-dimensional characteristic of the Li diffusion was explored. In the [010] and [001] directions, Li ions can diffuse with the barriers of 0.37 and 0.33 eV, respectively. Along the [100] direction, Li ions can hop through carbon layers with a barrier of 0.5 eV, but might be blocked by iron layers." @default.
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• W1984934399 date "2013-11-01" @default.
• W1984934399 modified "2023-09-23" @default.
• W1984934399 title "Quasi-Three-Dimensional Diffusion of Li ions in Li₃FePO₄CO₃: First-Principles Calculations for Cathode Materials of Li-Ion Batteries" @default.
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• W1984934399 doi "https://doi.org/10.7567/apex.6.115801" @default.
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