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Erratum: Critical assessment of the thermodynamics of vacancy formation in Fe2O3using hybrid density functional theory (The Journal of Physical Chemistry C (2020) 124:43 (23988-24000) DOI: 10.1021/acs.jpcc.0c07522)
, A.A. Kohnert, E.F. Holby, B.P. Uberuaga
Published in American Chemical Society
2021
Volume: 125
   
Issue: 2
Pages: 1599 - 1600
Abstract
After publication, the authors discovered two errors in the DFT data reported which partially affect Figures 2, 7, and 8. While these errors do not affect the main findings of this work, we wish to make sure these issues do not complicate future comparisons and so we have added this correction for publication. The first error is an issue with the applied oxygen-rich O2 reference state for SCAN calculations which affects the reported formation energy values of VO and VFe using this method. The value used was for the O2-molecule instead of per O, which thus introduced a factor of 2 error in the reference state for the O-rich SCAN cases. The updated formation energy values are given in the updated Figures 2 and 7 below. We note that this brings the SCAN calculation values more in line with the other approaches but the anomalous local magnetic structures noted in the original manuscript still remain and still preclude careful consideration of defects. (Figure Presented). © 2021 American Chemical Society. All rights reserved.
About the journal
JournalData powered by TypesetJournal of Physical Chemistry C
PublisherData powered by TypesetAmerican Chemical Society
ISSN19327447