抄録
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.
