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Reconstruction of low-index α-V2O5surfaces

  • Author(s): Kristoffersen, HH
  • Metiu, H
  • et al.

Published Web Location

http://pubs.acs.org/articlesonrequest/AOR-xp2P4FFkNIFBTYW6NtDT
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Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International Public License
Abstract

© 2015 American Chemical Society. 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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