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Ab initio study of lithium and sodium iron fluorophosphate cathodes for rechargeable batteries
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
2009 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 94, no 15Article in journal (Refereed) Published
Abstract [en]

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 (Fe-III or Fe-II) 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.

Place, publisher, year, edition, pages
2009. Vol. 94, no 15
Keyword [en]
ab initio calculations, cathodes, crystal structure, lattice constants, lithium compounds, secondary cells, sodium compounds, augmented-wave method, room-temperature, lixfepo4, lifepo4, energy
URN: urn:nbn:se:kth:diva-18354DOI: 10.1063/1.3119704ISI: 000265285200021ScopusID: 2-s2.0-65249181531OAI: diva2:336400
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-01-14Bibliographically approved

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Ahuja, Rajeev
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