Intermediate Structures in the Lifting of a Stacking Fault on the Si(111)–(7 × 7) Surface Studied by Monte Carlo Simulations

The lifting of a stacking fault in the (7 × 7) dimer adatom stacking-fault (DAS) structure, which is pivotal to the homo- and heteroepitaxial growth processes on Si(111), is studied by Monte Carlo simulations using a model that undergoes a structural phase transition to take the (7 × 7) structure at low temperatures. By carrying out Monte Carlo simulations, we found four intermediate subsurface structures in the lifting process which is realized by introducing a constraint into the updating process. The frequencies of the appearance of the intermediate structures are estimated to find that one of the four intermediate structures appears much more often than the others.