GaAs(0 0 1) surface reconstructions: geometries, chemical bonding and optical properties

We re-examine the GaAs(0 0 1) surface by means of first-principles calculations based on a real-space multigrid method. The c(4×4),(2×4) and (4×2) surface reconstructions minimize the surface energy for anion-rich, stoichiometric and cation-rich surfaces, respectively. Structural models proposed in the literature to explain the Ga-rich GaAs(0 0 1) (4×6) surface are dismissed on energetic grounds. The electronic properties of the novel ζ(4×2) structure are discussed in detail. We calculate the reflectance anisotropy of the energetically most favoured surfaces. A strong influence of the surface geometry on the optical anisotropy is found.