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Reconstruction of Low-Index α‑V2O5 Surfaces
Published Web Location
http://pubs.acs.org/articlesonrequest/AOR-xp2P4FFkNIFBTYW6NtDTNo data is associated with this publication.
Abstract
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.
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