SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATION FOR THE RELAXED (110) SURFACE OF GAAS

The electronic structure of the (110) surface of GaAs is analyzed using a surface-relaxation model as determined by recent low-energy-electron diffraction studies. A self-consistent pseudopotential calculation based on this model yields no intrinsic surface states within the fundamental band gap: a result not achieved in previous pseudopotential calculations. The calculations appear to be in good accord with recent photoemission measurements and we present an analysis of the surface-state energy spectra. In addition, our studies suggest that pseudopotential calculations coupled with angle-resolved photoemission measurements can be a sensitive probe of surface structural properties. © 1979 The American Physical Society.