Journal
JOURNAL OF APPLIED PHYSICS
Volume 106, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3202384
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Funding
- STINT
- VR
- FU-TURA
- Higher Education Commission of Pakistan
- ANR PNANO [ANR-06-NANO-053-02]
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In this paper, we report on Na2FePO4F and Li2FePO4F, which are materials that are used as cathodes in batteries, using density functional theory with the LDA, LDA+U, GGA, or GGA+U approximations. Specifically, we study their crystal structure, electronic structure, and magnetic properties and provide similar information about the intermediate compounds LiFePO4F and NaFePO4F. Finally, the intercalation voltages of the corresponding batteries are calculated using various exchange-correlation approximations and conclusions are drawn about which one is the most suitable to use for the study of this class of materials. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3202384]
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