Ab initio calculations on Li-ion migration in Li2FeSiO 4 cathode material with a P21 symmetry structure

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Journal Article
Applied Physics Letters, 2011, 99 (14)
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We have systematically investigated the diffusion mechanism of Li ions in Li2FeSiO4and its delithiated product LiFeSiO4based on the P21symmetry using the first principle method. Calculations on the energy barriers for possible spatial hopping pathways predicted that the activation barriers along the [101] direction and Li ion layer in the ac plane are relatively low, which can ensure the facile lithium diffusion along those directions. The results indicate that Li2FeSiO4with the P21symmetry is an ionic conductor for Li ions with two-dimensional diffusion. © 2011 American Institute of Physics.
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