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

Jun Yan; Jens S. Hummelshøj; Jens K. Nørskov

doi:10.1103/PhysRevB.87.075207

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 journal › Journal article › Research › peer-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 O^2-, O₂^2-, and O₂^-. Our results show that the RPA improves both the reference energy and the three oxidation states.

Original language	English
Article number	075207
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	87
Issue number	7
Number of pages	7
ISSN	1098-0121
DOIs	https://doi.org/10.1103/PhysRevB.87.075207
Publication status	Published - 2013
Externally published	Yes

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title = "Formation energies of group i and II metal oxides using random phase approximation",

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.",

author = "Jun Yan and Hummelsh{\o}j, {Jens S.} and N{\o}rskov, {Jens K.}",

year = "2013",

doi = "10.1103/PhysRevB.87.075207",

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journal = "Physical Review B - Condensed Matter and Materials Physics",

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T1 - Formation energies of group i and II metal oxides using random phase approximation

AU - Yan, Jun

AU - Hummelshøj, Jens S.

AU - Nørskov, Jens K.

PY - 2013

Y1 - 2013

N2 - 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.

AB - 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.

U2 - 10.1103/PhysRevB.87.075207

DO - 10.1103/PhysRevB.87.075207

M3 - Journal article

AN - SCOPUS:84874527119

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JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 7

M1 - 075207

ER -

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

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