Ab initio study of lithium and sodium iron fluorophosphate cathodes for rechargeable batteries

Ramzan, M.; Lebègue, S.; Ahuja, R.
April 2009
Applied Physics Letters;4/13/2009, Vol. 94 Issue 15, p151904
Academic Journal
The cathode materials Li2FePO4F and Na2FePO4F are studied by means of ab initio calculations. The generalized gradient approximation (GGA) and GGA+U are used to describe the crystal structures, and the electronic and magnetic properties of Li2FePO4F, Na2FePO4F, LiFePO4F, and NaFePO4F. Since only the lattice parameters are known for Li2FePO4F, our calculations predict the corresponding atomic positions, and reveal that the iron atom state (FeIII or FeII) is changed during the reaction, which is of importance to understand the reactions taking place in rechargeable batteries. Finally, our calculated intercalation voltage with the GGA+U approximation is in good agreement with experimental value.


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