第一原理分子動力学法を用いた化合物半導体の特性解析(J08-2 界面・化合物,J08 原子系の計算力学シミュレーション)

概要

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Compound semiconductors have been attracting great research interest over years because of their prominent properties and applications for novel devices. The silicon carbide is also one of them and is used in various conditions. In this study, a shear calculation is performed for a β-silicon carbide on a {111} slip plane sheared in a <110> direction using an ab initio molecular dynamics method and the ideal shear strength and change in the density of states is calculated. We find the ideal shear strength is approximately 37GPa and the band gap becomes narrow as the shear strain increases. We also perform a calculation of a silicon single crystal and discuss the difference in results.
一般社団法人日本機械学会の論文
2004-09-04