Stable Positions of a Proton in Sc-Doped SrTiO_3 Determined by the First-Principles Pseudopotential Calculation

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概要

• 論文の詳細を見る

• Stable positions of a proton in the protonic conductor Sc-doped SrTiO3 are obtained by asteepest-descents optimization of the tonic configurations in the first-principles pseudopotentialcalculation. It is shown that, in a stable tonic configuration, a Ti (or Sc) ion moves away from theproton, while two O Tons move towards the proton, from their positions in the ionic configurationof a perfect crystal SrTi03, and that an 0-H bond is formed, the length of which is about 1.03A, The proton is located on the side opposite the Ti(Sc) ton with respect to a line connectingthe two O ions, and the H-O-O angle is approximately 13'.

• 社団法人日本物理学会の論文
• 1996-05-15

著者

• Kozo Hoshino

  Graduate School Of Integrated Arts And Sciences Hiroshima University

• Hoshino Kozo

  Faculty Of Integrated Arts And Sciences Hiroshima University

• Shimojo Fuyuki

  Faculty of Integrated Arts and Sciences, Hiroshima University

• Shimojo Fuyuki

  Department Of Physics Faculty Of Science Kumamoto University

• Shimojo F

  Hiroshima Univ. Higashi‐hiroshima Jpn

• Shimojo Fuyuki

  Graduate School Of Science And Technology Kumamoto University

• Hoshino Kozo

  Faculty Of Engineering Niigata University

• Hoshino K

  Japan Atomic Energy Res. Inst. Ibaraki Jpn

• OKAZAKI Hideo

  Department of Physics,Faculty of Science,Niigata University

• Kawashima H

  Electrotechnical Laboratory Tsukuba

• Kawashima H

  Japan Atomic Energy Res. Inst. Ibaraki Jpn

• Okazaki H

  Department Of Physics Faculty Of Science Niigata University

• Okazaki Hideo

  Department Of Physics Faculty Of Science Niigata University

• Shimojo Fuyuki

  Faculty Of Entegrated Arts And Sciences Hiroshima University

• 下條 冬樹

  Kumamoto Univ. Kumamoto

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