Formation energies of group i and II metal oxides using random phase approximation

Jun Yan*, Jens S. Hummelshøj, Jens K. Nørskov

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The enthalpy of formation for 23 metal oxides, which include groups I and II as well as two transition metals (Ti and Ru), are calculated using random phase approximation (RPA). Compared to the PBE xc functional, the RPA reduces the mean absolute error (MAE) per oxygen from 0.44 to 0.15 eV. The calculated deviations from experiments are separated into two parts: a systematic and uniform error related to the reference energy of O and the errors specific to diffferent oxidation states O2-, O22-, and O2-. Our results show that the RPA improves both the reference energy and the three oxidation states.

Original languageEnglish
Article number075207
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume87
Issue number7
Number of pages7
ISSN1098-0121
DOIs
Publication statusPublished - 2013
Externally publishedYes

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