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The atomic and electronic structures of three Li x V 2 O 5 phases have been investigated using plane wave calculations based on density functional theory. We show that reduction of the vanadium ions occurs during lithium intercalation. At low lithium concentrations this reduction is limited to specific ions. Changes to unit cell dimensions can be predicted correctly. Calculated cell potentials are in good agreement with experiment. Initial “atomistic” calculations were successfully used to find the most stable sites for lithium in the V 2 O 5 lattice. Calculated activation energies suggest that lithium is highly mobile along the 010 direction.
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Braithwaite et al. (1999) studied this question.
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