posted on 2015-05-14, 00:00authored byHenrik
H. Kristoffersen, Horia Metiu
Density
functional theory (DFT) calculations with a PBE+U functional and a larger supercell than used previously
find that that the (100) and (001) surfaces reconstruct. These reconstructions
involve fairly extensive rearrangements of the surface atoms and lead
to changes in the density of states and the energies of oxygen-vacancy
formation.