First-principles study of iron oxyfluorides and lithiation of FeOF

First-principles study of iron oxyfluorides and lithiation of FeOF

First-principles studies of iron oxyfluorides in the FeF[subscript 2] rutile framework (FeO[subscript x]F[subscript 2−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 par...

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Bibliographic Details
Main Authors: Chevrier, Vincent L., Hautier, Geoffroy, Ong, Shyue Ping, Doe, Robert E., Ceder, Gerbrand
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering
Format: Article
Language:en_US
Published: American Physical Society 2013
Online Access:http://hdl.handle.net/1721.1/80288

Internet

http://hdl.handle.net/1721.1/80288

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