Searching the crystal structure of silicon using the generalized scaled hypersphere search method with the rapid nuclear motion approximation

摘要

The scaled hypersphere search method with the rapid nuclear motion approximation was applied for the prediction of the crystal structure of silicon. Five well-known structures and one novel structure were found. The space group of the novel structure found is Imma. By comparing this with the three known silicon structures in the same space group, it is found that one of these well-known Imma structures and the novel Imma structure are similar. According to our ab initio calculations based on the projector augmented wave method with the Perdew-Burke-Ernzerhof functional, the novel structure is a semiconductor, with calculated band gap 0.89 eV.