Electronic, Structural, and Piezoelectric Properties of BiFe1-xCoxO3
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概要
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The electronic, structural, and piezoelectric properties of perovskite BiFe1-xCoxO3 (BFCO) have been investigated using a first-principles calculation with optimized structures. Our calculated results show that the most stable structure changes from rhombohedral to monoclinic to tetragonal as $x$ increases and that piezoelectric constants show maximums at the rhombohedral structure. These results are qualitatively in good agreement with the experimental results. However, even with the randomness of Fe and Co atoms, the piezoelectric constants do not show maximums at the monoclinic structure. This result suggests that the morphotropic phase boundary (MPB) does not appear in BFCO owing to a much larger $c/a$ ratio in monoclinic and tetragonal structures.
- 2010-09-25
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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Kubota Makoto
Corporate R&D Headquarters, Canon Inc., 3-30-2 Shimomaruko, Ohta, Tokyo 146-8501, Japan
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Kubota Makoto
Corporate R&D Headquarters, Canon Inc., 3-30-2 Shimomaruko, Ota, Tokyo 146-8501, 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 Materials, Tokyo Institute of Technology, 4259 Nagatsuta, Midori-ku, Yokohama 226-8502, 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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