First Principles Calculation Study of the Origin of the Tetragonal Structure of BiCoO3
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概要
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We have investigated the electric state of BiCoO3 in various crystal and magnetic structures by first-principles calculation method to clarify the origin of the tetragonal structure of BiCoO3. The ferroelectric displacement of Co in the tetragonal crystal is larger than that in the rhombohedral one. Because of the large ferroelectric displacement, the energy levels of the Co's d6 localized electrons are lowered and the crystal tends to be tetragonal. Moreover, we calculated the electric state of BiCo0.5Fe0.5O3, BiCoO3–BiFeO3 solid solution. In this solid solution, the effect of Co's d6 localized electron is effective and the crystal also tends to be tetragonal.
- Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
- 2010-09-25
著者
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Okuno Yukihiro
Research and Development Management Headquarters, FUJIFILM Corporation, Minamiashigara, Kanagawa 250-0193, Japan
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Okuno Yukihiro
Research & Development Management Headquarters, FUJIFILM Corporation, Minamiashigara, Kanagawa 250-0193, Japan
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Sakashita Yukio
Research and Development Management Headquarters, FUJIFILM Corp., Minamiashigara, Kanagawa 250-0193, Japan
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Sakashita Yukio
Research and Development Management Headquarters, FUJIFILM Corporation, Minamiashigara, Kanagawa 250-0193, Japan
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