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Yongseon Kim, Sujin Choi and Subin Kim Investigation of the change in the electronic properties of FeF3 by the introduction of oxygen using a molecular orbital method International Journal of Quantum Chemistry 114

Version of Record online: 10 OCT 2013 | DOI: 10.1002/qua.24566

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Because of its relatively high operating voltage, FeF3 is expected to be applied as a positive electrode material in lithium ion batteries. However, its electrical conductivity and ionic diffusivity must be improved before this material can find its way in industrial applications. First-principle calculations can provide insight into the electronic states of FeF3 and explain the improvement in electrical conductivity experienced when O is used in partial substitution of F.

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