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Ab initio identification of the Li-rich phase in LiFePO4

A recent discovery of anionic redox activity in Li-rich layered compounds opens a new direction for the design of high-capacity cathode materials for lithium-ion batteries. Here using extensive ab initio calculations, the thermodynamic existence of the Li-rich phase in LiFePO4 to form Li1+xFe1-xPO4 with x no

Authors:   Hua Zeng; Yue Gu; Gaofeng Teng; Yimeng Liu; Jiaxin Zheng; Feng Pan
Journal:   Physical Chemistry Chemical Physics
Volume:   20
edition:   25
Pages:   17497
DOI:   10.1039/C8CP01949E
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  • ab initio calculations
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