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Abstract

Lattice dynamical properties of LiFePO4 were studied using first principles density functional theory taking into account the on-site Coulomb interaction within the GGA+U scheme. The Born effective charge tensors, phonon frequencies at the Brillouin zone center and phonon dispersion curves were calculated and analyzed. The Born effective charge tensors exhibit anisotropy, which gives an indirect evidence for the one-dimensional Li migration tunnel along the [010]direction in LiFePO4, which has been proposed by other theoretical calculations and experimental observations. The calculated phonon frequencies at the Г point of the Brillouin zone agree well with the available experimental results.

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[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
[33]
[34]
[35]
[36]
[37]
[38]
[39]
[40]
[41]
[42]
[43]
[44]
[45]
[46]
[47]

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Vol. 60, Issue 2 - 2011-01-20

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