Paper Abstract and Keywords |
Presentation |
2008-10-10 11:30
Development of Ultra-accelerated Quantum Chemical Molecular Dynamics Method for Ferroelectric Properties of Perovskite BaTiO3 HongJun Xiao, Takashi Hirai, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Carlos A. Del Carpio, Momoji Kubo, Akira Miyamoto (Tohoku Univ.) SDM2008-160 Link to ES Tech. Rep. Archives: SDM2008-160 |
Abstract |
(in Japanese) |
(See Japanese page) |
(in English) |
arium titanate is a kind of strong dielectric materials that have perovskite structure, which shows wide applications in many fields. In this research, based on the large-scale model for ferroelectrics obtained from the ultraaccerlater quantum chemical calculation, we successfully investigated the spontaneous polarization and the change of system of crystallization of barium titanate induced by the temperature change. |
Keyword |
(in Japanese) |
(See Japanese page) |
(in English) |
perovskite structure / dielectric properties / simulation / / / / / |
Reference Info. |
IEICE Tech. Rep., vol. 108, no. 236, SDM2008-160, pp. 35-36, Oct. 2008. |
Paper # |
SDM2008-160 |
Date of Issue |
2008-10-02 (SDM) |
ISSN |
Print edition: ISSN 0913-5685 Online edition: ISSN 2432-6380 |
Copyright and reproduction |
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SDM2008-160 Link to ES Tech. Rep. Archives: SDM2008-160 |
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