Comparative study of the empirical interatomic potentials and density-functional simulations of divacancy and hexavacancy in silicon

Abstract

The comparison between three classical potentials and density functional theory (DFT) is performed mainly for divacancy and hexavacancy in Si crystal. According to their performances on the formation energies and structural properties (distortion magnitude, relaxation volume and symmetry), the limitations and validities of classical potentials are discussed. It is found that the outward relaxation directions of EDIP and Tersoff (T3) are contrary to the DFT and Stillinger–Weber (SW) directions (inward), which restrict their application in the structural property calculations. Except for the divacancy symmetries, the results of SW are in agreement with the DFT results. Thus, it can be concluded that SW should be the best potential to describe V 2 and V 6.