Electronic and Structural Properties of BiZn0.5Ti0.5O3
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概要
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Electronic and structural properties of perovskite BiZn0.5Ti0.5O3 (BZT) have been investigated using a first-principles calculation with optimized structures. It has been found that the strong Coulomb repulsion between Bi and Zn, due to the 3s2, 3p6, and 3d10 electrons of the Zn ion, favorably causes Zn ion displacement in rhombohedral BZT. The Zn ion displacement causes the stronger Coulomb repulsion between Zn and O, and makes the rhombohedral structure less stable. The calculated results show that the “pseudo-tetragonal” monoclinic structure is more stable than the tetragonal and rhombohedral structures in BZT. Our investigation suggests that the Coulomb repulsion of Bi–Zn and Zn–O has an important role in the structural stability of BZT.
- 2009-09-25
著者
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Funakubo Hiroshi
Department Of Innovative And Engineered Materials
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Azuma Masaki
Institute For Chemical Research Kyoto University
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Miura Kaoru
Corporate R&D Headquarters, Canon Inc., Ota, Tokyo 146-8501, Japan
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Kubota Makoto
Corporate R&D Headquarters, Canon Inc., 3-30-2 Shimomaruko, Ohta, Tokyo 146-8501, Japan
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Azuma Masaki
Institute for Chemical Research, Kyoto University, Uji, Kyoto 611-0011, Japan
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Miura Kaoru
Corporate R&D Headquarters, Canon Inc., 3-30-2 Shimomaruko, Ohta, Tokyo 146-8501, Japan
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Funakubo Hiroshi
Department of Innovative and Engineered Material, Tokyo Institute of Technology, Yokohama 226-8503, Japan
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