First-Principles Molecular-Dynamics Simulation of Proton Diffusion in Sc-Doped SrTiO3.

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  • Shimojo Fuyuki
    Faculty of Integrated Arts and Sciences, Hiroshima University, Higashi–Hiroshima 739
  • Hoshino Kozo
    Faculty of Integrated Arts and Sciences, Hiroshima University, Higashi–Hiroshima 739
  • Okazaki Hideo
    Department of Physics, Faculty of Science, Niigata University, Niigata 950–21

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  • First-Principles Molecular-Dynamics Sim
  • First-Principles Molecular-Dynamics Simulation of Proton Diffusion in Sc-Doped SrTiO<b><sub>3</sub></b>

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The microscopic mechanism of proton diffusion in the protonic conductor Sc-doped SrTiO3is studied by a first-principles molecular-dynamics simulation.It is shown that the proton forms an O-H bond with a neighboring O ion, and the frequency of the stretching vibration of the O-H bondis about 2800 cm-1, which agrees reasonably well with the result of experiment.Two types of diffusion paths are observed:one is diffusion around the O ion while retaining the O-H bond, and the other is diffusion between the two neighboring O ionswhile switching the O-H bond.During the former type of diffusion, the stretching vibration proceeds and the length of the O-H bond is almost unchanged.The latter type of diffusion occurs frequently and quickly.

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