Comparison of Small Polaron Migration and Phase Separation in Olivine LiMnPO₄ and LiFePO₄ using Hybrid Density Functional Theory

Comparison of Small Polaron Migration and Phase Separation in Olivine LiMnPO₄ and LiFePO₄ using Hybrid Density Functional Theory

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Using hybrid density functional theory based on the Heyd-Scuseria-Ernzerhof (HSE06) functional, we compared polaron migration and phase separation in olivine LiMnPO₄ to LiFePO₄. The barriers for free hole and electron polaron migration in the Mn olivine system are calculated to be 303 and 196 meV, r...

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Bibliographic Details
Main Authors: Ong, Shyue Ping, Chevrier, Vincent L., Ceder, Gerbrand
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering
Format: Article
Language:en_US
Published: American Physical Society 2012
Online Access:http://hdl.handle.net/1721.1/69945

Internet

http://hdl.handle.net/1721.1/69945

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