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Oxidation energies of transition metal oxides within the GGA + U framework
Abstract
The energy of a large number of oxidation reactions of $3d$ transition metal oxides is computed using the generalized gradient approach (GGA) and $\mathrm{GGA}+\mathrm{U}$ methods. Two substantial contributions to the error in GGA oxidation energies are identified. The first contribution originates from the overbinding of GGA in the ${\mathrm{O}}_{2}$ molecule and only occurs when the oxidant is ${\mathrm{O}}_{2}$. The second error occurs in all oxidation reactions and is related to the correlation error in $3d$ orbitals in GGA. Strong self-interaction in GGA systematically penalizes a reduced state (with more $d$ electrons) over an oxidized state, resulting in an overestimation of oxidation energies. The constant error in the oxidation energy from the ${\mathrm{O}}_{2}$ binding error can be corrected by fitting the formation enthalpy of simple nontransition metal oxides. Removal of the ${\mathrm{O}}_{2}$ binding error makes it possible to address the correlation effects in $3d$ transition metal oxides with the $\mathrm{GGA}+\mathrm{U}$ method. Calculated oxidation energies agree well with experimental data for reasonable and consistent values of U.
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Compositions with a large excess of anions in the database potentially arise from the difficulty of dealing with the chemical potential of a gas-phase component in electronic structure calculations of formation energies and stability.
“There are other examples in the database of compositions with a large excess of anions that potentially arise from the difficulty of dealing with the chemical potential of a gas-phase component (in this case F2) in electronic structure calculations of formation energies and stability.7”
From Artificial Intelligence Driving Materials Discovery? Perspective on the Article: Scaling Deep Learning for Materials Discovery (2024) · cites this paper as [7]
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Metadata
- Authors
- Wang, L., Maxisch, T., & Ceder, G.
- Affiliations
- Massachusetts Institute of Technology (US)
- ORCID
- Ceder, Gerbrand
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2006-05-04
- Volume
- 73
- Issue
- 19
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W1985628158
- Cited by
- 2,785
- References
- 2
- Citations by year
- 2026: 264 · 2025: 233 · 2024: 238 · 2023: 227 · 2022: 228 · 2021: 242 · 2020: 203 · 2019: 209 · 2018: 190 · 2017: 149 · 2016: 125 · 2015: 114 · 2014: 97 · 2013: 85 · 2012: 65
- FWCI
- 9.02
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Physical Review B (publishedVersion)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Physics and Astronomy › Condensed Matter Physics › Physics of Superconductivity and Magnetism
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Keywords
- transition metal oxides, GGA+U, self-interaction error, enthalpy of formation, U parameter, error correction
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