Reconstruction of Low-Index α‑V₂O₅ Surfaces

Density functional theory (DFT) calculations with a PBE+<i>U</i> 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