Sb-covered GaAs(1 1 1)B-(3×8) surface: a theoretical study

We have performed a detailed theoretical study of the atomic structure and electronic states on the GaAs(1 1 1)B–Sb(3×8) surface using ab initio pseudopotential calculations. Different plausible Sb-trimer configurations between Sb-chain pairs have been considered. The equilibrium configuration is in agreement with recent scanning tunnelling microscopy and X-ray photoemission studies. The orbital natures of the highest occupied and lowest unoccupied surface states have been examined.