ATOMIC STRUCTURE AND ENERGETICS OF VACANCIES IN A SUBLAYER OF GaAs(110)

The energetics and structure of vacancies in the second layer of GaAs(110) were examined using the ab initio total energy calculation method. Structural changes due to the presence of the vacancies are substantial. The changes are different in shape, depending on the type of vacancy and charged states. Both the Ga vacancy and the As vacancy in the second layer of the surface favor negatively charged states.