Ab initio study of Jahn-Teller distortions for the divacancy in silicon

摘要

The character of Jahn-Teller distortions for the neutral divacancy in silicon has been studied using density functional theory calculations. It is found that the resonant bond distortion has slightly lower energy (by ～10 meV) than the large pairing mode, and that the transition from one mode to the other is not hampered by a potential barrier. Thus, at room temperature, the system should oscillate between these two modes, as demonstrated by ab initio molecular dynamics calculations.