Atomic and electronic structure of the corundum(0001) surface: Comparison with surface spectroscopies

The electronic structure and geometry of the Al-terminated corundum (0001) surface were studied using a slab model within the ab-initio Hartree-Fock technique. The distance between the top Al plane and the next O basal plane is found to be considerably reduced on relaxation (by 0.57 Angstrom i.e. by 68% of the corresponding interlayer distance in the bulk). An interpretation of experimental photoelectron spectra (UPS He I)and metastable impact electron spectra (MIES) is given using the calculated total density of states of the slab and the projections to the atoms, atomic orbitals, and He Is Boating atomic orbital at different positions above the surface. Calculated projected densities of states exhibit a strong dependence on the relaxation of surface atoms. The good agreement of simulated and experimental UPS and MIES spectra supports the correctness of calculated surface relaxation.