第一原理計算を用いた高圧下の未知構造及び物性探索 [in Japanese] First-Principles Investigation of Unknown Structures and Properties of Materials under Pressure [in Japanese]
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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.
- The Review of High Pressure Science and Technology
The Review of High Pressure Science and Technology 10(2), 134-141, 2000-05-20
The Japan Society of High Pressure Science and Technology