Title | Intrinsic material properties dictating oxygen vacancy formation energetics in metal oxides |
Publication Type | Journal Article |
Authors | Deml AM, Holder AM, O’Hayre RP, Musgrave CB, Stevanović V |
Journal | The Journal of Physical Chemistry Letters |
Volume | 6 |
Issue | 10 |
Pagination | 1948-1953 |
ISSN | 1948-7185 |
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' |
URL | http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5b00710 |
DOI | 10.1021/acs.jpclett.5b00710 |
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