Art

J-GLOBAL ID：202002224883905240   Reference number：20A0116676

Crystal Structure Exploration of Boron Nitride Polymorphs Using Anharmonic Downward Distortion Following Method with Potential Energy Surface Modified by the Inverse of Lattice Volume

格子体積の逆数により修正されたポテンシャルエネルギー面を利用した方法による非調和下方歪を用いた窒化ホウ素多形の結晶構造探索

Author (7)： Kodaya Yoshitomo (Graduate School of Systems Engineering, Wakayama University) ,  Oki Takuto (Graduate School of Systems Engineering, Wakayama University) ,  Yamakado Hideo (Graduate School of Systems Engineering, Wakayama University) ,  Yamakado Hideo (Faculty of Systems Engineering, Wakayama University) ,  Tokoyama Hiroaki (Institute for Quantum Chemical Exploration) ,  Ohno Koichi (Institute for Quantum Chemical Exploration) ,  Ohno Koichi (Graduate School of Science, Tohoku University)
Material： Chemistry Letters (Web)
Volume： 48  Issue： 11  Page： 1288-1291(J-STAGE)  Publication year： 2019 
JST Material Number： U1704A  ISSN： 1348-0715  Document type： Article
Article type： 短報  Country of issue： Japan (JPN)  Language： ENGLISH (EN)

Thesaurus term： volume ,  potential energy surface ,  *boron nitride ,  *crystal structure ,  local density functional method ,  tight binding approximation ,  *polymorphism ,  approximation method ,  reaction path ,  lattice constant ,  lattice volume
Semi thesaurus term： hypersphere search method

Author keywords (3)： Scaled hypersphere search method ,  Boron nitride crystal ,  Crystal structure prediction

JST classification (1)： Crystal structure of nonmetallic elements and its compounds  (BK07010N)

Reference (84)：

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• 4) S. Kirkpatrick, C. D. Gelatt, Jr., M. P. Vecchi, Science 1983, 220, 671.
• 5) C. Micheletti, A. Laio, M. Parrinello, Phys. Rev. Lett. 2004, 92, 170601.

Terms in the title (8)： 格子体積 ,  逆数 ,  ポテンシャルエネルギー面 ,  歪 ,  窒化ホウ素 ,  多形 ,  結晶構造 ,  探索