Journal
PHYSICAL REVIEW B
Volume 87, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.075207
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Funding
- Department of Energy, Office of Basic Energy Sciences [DE-AC02-76SF00515]
- National Science Foundation [OCI-1053575]
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [0910735] Funding Source: National Science Foundation
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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-, O-2(2-), and O-2(-). Our results show that the RPA improves both the reference energy and the three oxidation states. DOI: 10.1103/PhysRevB.87.075207
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