First-principles study of iron oxyfluorides and lithiation of FeOF
(2013) Physical review. B, Condensed matter and materials physics — Vol. 87, p. 094118 1-9 (2013)
Files
GH_2013_Firstprinciplesstudyiron.pdf
Restricted Access - Adobe PDF
- 1.4 MB
Details
- Authors
- Abstract
- First-principles studies of iron oxyfluorides in the FeF2 rutile framework (FeOxF2−x, 0 x 1) are performed using density functional theory (DFT) in the general gradient approximation (GGA) with a Hubbard U correction. Studies of O/F orderings reveal FeOF to be particularly stable compared to other FeOxF2−x (x = 1) structures, where FeF2-FeOF mixing is not energetically favored. The band gap of FeF2 is found to decrease as oxygen is substituted into its structure. The GGA + U electronic structure evolves from that of a Mott-Hubbard insulator (x = 0) to a charge transfer semiconductor (x = 1). Lithiation studies reveal that lithiation sites offering mixed O/F environments are the most stable. An insertion voltage plateau up to Li0.5FeOF on lithiation is found, in agreement with recent Li-ion battery experiments. The energetics of further lithiation with respect to conversion scenarios are discussed.
- Affiliations
Citations
Vincent L. Chevrier, Hautier, G., Shyue Ping Ong, Robert E. Doe, & Gerbrand Ceder. (2013). First-principles study of iron oxyfluorides and lithiation of FeOF. Physical review. B, Condensed matter and materials physics, 87, 094118 1-9. https://doi.org/10.1103/PhysRevB.87.094118 (Original work published 2013)