Si/SiO_2系のための電荷移動原子間ポテンシャルの開発(J08-1 解析手法・モデリング,J08 原子系の計算力学シミュレーション)

概要

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It is important to simulate Si/SiO_2 systems which are essential for LSI technology. The molecular dynamics simulation that can deal with thousands of atoms is able to evaluate macroscopic interface physical properties, and also microscopic interface natures derived from atomic stuructures. Becase I think charge transfer effects mainly govern Si/SiO_2 interface natures, I developed an accurate Si/SiO_2 potential based on the band theory that can apply to the charge equilibration method. I fitted this potential with genetic algorithm to density functional theory calculations of silicon crystal, silica crystal, oxygen interstitials in silicon, oxygen vacancies in silica, suboxides of silicon, and c-Si/c-SiO_2.
一般社団法人日本機械学会の論文
2004-09-04