First principles calculation of migration energy of Li-ion olivine-type LiMPO4

Yukinori Koyama; Kentarou Koyama; Isao Tanaka; Hirohiko Adachi

doi:10.14853/pcersj.2002F.0.404.0

15th Fall Meeting of The Ceramic Society of Japan

DOI https://doi.org/10.14853/pcersj.2002F.0.404.0

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Host: The Ceramic Society of Japan

First principles calculation of migration energy of Li-ion olivine-type LiMPO₄

Yukinori Koyama, Kentarou Koyama, Isao Tanaka, Hirohiko Adachi

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Keywords: olivine-type compound, first principles calculation, lithium battery, migration energy

CONFERENCE PROCEEDINGS FREE ACCESS

Pages 404

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Abstract

In order to investigate ionic conductivity in olivine-type LiMPO₄, migration energies of Li-ion in LiMPO₄ (M=Mn, Fe, Co and Ni) were calculated using the plain-wave basis pseudopotential method. The migration energy in LiFePO₄ was calculated to be 0.028 eV. This value is as small as that in Li₃N that is well known as the good Li-ion conductor. Other LiMPO₄ also exhibits small migration energy. The small migration energies may be ascribed to the olivine-type structure.

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