Optical properties of GaSb(001)-c(2×6): The role of surface antisite defects

We consider the formation of surface antisite defects on a previously proposed model for the GaSb(001)-c(2×6) surface. Based on ab initio total energy calculations, we show how these defects stabilize the otherwise metallic surface and how their formation is driven by the excess charge associated with the Sb-rich surface conditions. The surface-sensitive optical technique of reflectance anisotropy spectroscopy is shown to be crucial for detecting the defects, and computation of spectra yields a good agreement with experiment when defects are included in the surface reconstruction.