第一原理計算を用いた高圧下の未知構造及び物性探索

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  • First-Principles Investigation of Unknown Structures and Properties of Materials under Pressure.
  • カイセツ ダイイチ ゲンリ ケイサン オ モチイタ コウアツカ ノ ミチ コウゾウ オヨビ ブッセイ タンサク

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The constant-pressure first-principles molecular dynamics (CP-FPMD) method shows its great power in the investigation of high-pressure phenomena which are difficult to observe in experiments. In this article, I present a survey of this CP-FPMD method as well as a new technique we developed for the determination of transition states. I also illustrate their ability with our investigations of high-pressure synthesis of BCN heterodiamonds and pressure induced metallization of organic monomolecular crystals.

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