Comparative Study of Charged and Neutral Oxygen Vacancies in Cubic Zirconia from First Principles
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概要
- 論文の詳細を見る
The lattice relaxation of positively charged and neutral oxygen vacancies in cubic zirconia as well as their migration mechanisms are examined by means of first principles simulation. A higher migration barrier is obtained for the neutral vacancy compared to the positively charged vacancy. Using crystal orbital Hamilton population analysis, we attribute this to the formation of a covalent bonding state between Zr atoms surrounding the vacancy in the neutral case and lack thereof in the positively charged case.
- Japan Society of Applied Physicsの論文
- 2009-06-25
著者
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Watanabe Satoshi
Department Of Agricultural Chemistry University Of Tokyo
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Kasamatsu Shusuke
Department Of Materials Engineering The University Of Tokyo
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Tada Tomofumi
Department of Materials Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656, J
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Tada Tomofumi
Department Of Materials Engineering The University Of Tokyo
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