First-Principles Molecular-Dynamics Simulation of Proton Diffusion in Sc-Doped SrTiO<b><sub>3</sub></b>
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- Shimojo Fuyuki
- Faculty of Integrated Arts and Sciences, Hiroshima University, Higashi–Hiroshima 739
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- Hoshino Kozo
- Faculty of Integrated Arts and Sciences, Hiroshima University, Higashi–Hiroshima 739
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- Okazaki Hideo
- Department of Physics, Faculty of Science, Niigata University, Niigata 950–21
書誌事項
- タイトル別名
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- First-Principles Molecular-Dynamics Simulation of Proton Diffusion in Sc-Doped SrTiO3.
- First-Principles Molecular-Dynamics Sim
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説明
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.
収録刊行物
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- Journal of the Physical Society of Japan
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Journal of the Physical Society of Japan 66 (1), 8-10, 1997
一般社団法人 日本物理学会
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詳細情報 詳細情報について
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- CRID
- 1390282679159134080
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- NII論文ID
- 110001977985
- 210000100672
- 130004535893
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- NII書誌ID
- AA00704814
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- BIBCODE
- 1997JPSJ...66....8S
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- ISSN
- 13474073
- 00319015
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- NDL書誌ID
- 4131702
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
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- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可