Solid State Communications, vol.40, no.5, pp.587-589, 1981 (SCI-Expanded)
The electronic structure of (111) surface of β-crystobalite is investigat ed using the empirical tight binding method. Our calculations identify surface states in the conduction band, band gap and valence band. The surface state formed from silicon-s and pz orbitals, which is believed to account for the structure in the O K excitation spectra, lies in the band gap. It is seen that oxygen adsorption on the surface removes surface states and gives rise to a sharp peak at about - 3.8 eV below the valence band edge. © 1981.