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Energetics ofMnO2polymorphs in density functional theory
Open accessAbstract
We report the energetics and properties of the $\ensuremath{\beta}, \ensuremath{\alpha}$, R, $\ensuremath{\gamma}, \ensuremath{\lambda}$, and $\ensuremath{\delta}$ polymorphs of $\mathrm{MnO}{}_{2}$ within density functional theory, comparing the performance of the recently introduced SCAN functional with that of conventional exchange-correlation functionals and experiment. We find that SCAN uniquely yields accurate formation energies and properties across all $\mathrm{MnO}{}_{2}$ polymorphs. We explain the superior performance of SCAN based on its satisfaction of all known constraints appropriate to a semilocal exchange-correlation functional and its accurate representation of all types of orbital overlap.
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Self-citationHybrid functionals based on a screened Coulomb potential
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Scaling deep learning for materials discovery
Merchant, A., Batzner, S., Schoenholz, S. S., Aykol, M., Cheon, G., & Cubuk, E. D. (2023) · Nature · doi:10.1038/s41586-023-06735-9 · Cited by 1,527
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
Furness, J. W., Kaplan, A. D., Ning, J., Perdew, J. P., & Sun, J. (2020) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.0c02405 · Cited by 1,438
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Metadata
- Authors
- Kitchaev, D. A., Peng, H., Liu, Y., Sun, J., Perdew, J. P., & Ceder, G.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2016-01-26
- Volume
- 93
- Issue
- 4
- ISSN
- 2469-9950 (ISSN-L)
- 2469-9969
- OpenAlex
- W2346212703
- Cited by
- 258
- References
- 41
- FWCI
- 12.54
- Type
- journal article
- Language
- en
- Open access
- hybrid
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