V2O3(0 0 0 1) surface terminations: a density functional study

Density functional calculations are carried out for the (0 0 0 1) surface of V2O3 in the corundum structure. In thermal equilibrium with the bulk, the dominant surface termination is characterised by vanadyl (VO) groups adsorbed on the (0 0 0 1) surface. Under increased oxygen pressure, the calculations predict that a pure oxygen termination is stable, whereas under very oxygen poor conditions the removal of the oxygen from the VO group can result in a stoichiometric metal termination. The electronic states in the valence band regime, the oxygen and vanadium core-level binding energies, and the vibrational spectra are calculated for the bulk and the surface by density functional theory and compared to recent experimental studies.