Abstract
Vacancy formation on the GaAs(111) surface is calculated to be strongly exothermic in character. The creation of one vacancy in each 2×2 cell allows the remaining Ga surface atoms to have a large inward relaxation, resulting in a 2.3-eV reduction in energy. It also transforms the polar (111) surface into a nonpolar (110)-like surface. The calculations provide strong support for the vacancy model of Tong et al., which is determined from analysis of low-energy-electron-diffraction data.