有機無機ペロブスカイトの熱伝導特性における構造依存性

畑 智行; Giacomo Giorgi; 山下 晃一

doi:10.11545/ciqs.2015.0_108

38th Symposium on Chemoinformatics, Tokyo

DOI https://doi.org/10.11545/ciqs.2015.0_108

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan

Poster Session

Structure dependence of anharmonic effects in organic-inorganic perovskites

*Tomoyuki Hata, Giorgi Giacomo, Koichi Yamashita

Author information

Keywords: classical potential, anharmonicity, potential fitting, organic-inorganic perovskites

CONFERENCE PROCEEDINGS FREE ACCESS

Pages 108-109

Details

Abstract

In this study, we propose the method for making the classical potential based on the ab initio molecular dynamics. The potential made with our method can describe the anharmonicity in internal coordinate system. We applied the method for the organic inorganic systems, methylammonium lead perovskites.

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