第一原理計算と古典分子動力学の組み合わせ解析によるアモルファスシリコン表面の構造・力学的特性評価

概要

論文の詳細を見る
In this study, we use a combiend method of a classical molecular dynamics with the Tersoff potential and an abinitio calculation based on density functional theory. This combination method can provide quantitative evaluation of the surface energy and surface stress of well-relaxed amorphous silicon in addition to its structure. Using this method, a surface energy of 1.05±0.14J/m^2 and a surface stress of 1.5±1.2N/m was obtained. This calculation also led to a new discovery of the microscopic characteristic of a-Si surfaces, which was not revealed through the use of an empirical potential. It was shown that there are two types of threefold coordinated atoms at the surface region; one with p^3-like bonding and the other with sp^2-like bonding. In addition, the investigation indicated that the microstructures of these coordination defects were different from those of threefold coordinated atoms observed in the bulk region.
社団法人日本材料学会の論文
2005-01-15