SHEAR STRESS IN CRYSTALLINE SILICON FROM AB INITIO CALCULATIONS

Atomistic modelling was in this study used to investigate the relationship between shear stress and strain in mono-crystalline silicon, which is related to the origin of dislocations. The focus was on the {111} slip plane, which is a well-known source of dislocations in Si. In addition to the stress-strain relationship, we have identified breaking of bonds and changes in the electronic structure at different strain levels. The methodology is based on state-of-the-art band-structure calculations within density functional theory.