Intrinsic material properties dictating oxygen vacancy formation energetics in metal oxides

TitleIntrinsic material properties dictating oxygen vacancy formation energetics in metal oxides
Publication TypeJournal Article
AuthorsDeml AM, Holder AM, O’Hayre RP, Musgrave CB, Stevanović V
JournalThe Journal of Physical Chemistry Letters
Volume6
Issue10
Pagination1948-1953
ISSN1948-7185
Abstract

*The authors use first-principles calculations to explore the relationship between the energy required to form an oxygen vacancy and intrinsic bulk material properties. They derive a simple model that predicts vacancy formation energy at substantially reduced computational cost which may facilitate high throughput computational screening of STC materials.

Notes

'doi: 10.1021/acsenergylett.0c01132\n - I.Am.Hydrogen'
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URLhttp://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5b00710
DOI10.1021/acs.jpclett.5b00710
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