The DOI matches its Crossref record; 38 of the 38 references it cites were found in a registry or an index.
Improving the modified Becke-Johnson exchange potential
Abstract
The modified Becke-Johnson exchange potential [F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)] (TB-mBJ) yields very accurate electronic band structures and gaps for various types of semiconductors and insulators (e.g., $sp$ semiconductors, noble-gas solids, and transition-metal oxides). However, the TB-mBJ potential has, for a few groups of solids, the tendency to underestimate the band gap. This has led us to examine the possibility to further improve over the original TB-mBJ potential by either reparametrizing its coefficients using a larger test set of solids or defining a parametrization for small-/medium-size band-gap semiconductors only. We also checked alternatives to the average of $|\ensuremath{\nabla}\ensuremath{\rho}|/\ensuremath{\rho}$ in the unit cell for the determination of parameter $c$, which determines the amount of the screening contribution. Among these different possibilities, the best one seems to be a reparametrization of the coefficients, which leads to a much more balanced description of the band gaps.
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Cites
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Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
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Perdew, J. P., Burke, K., & Ernzerhof, M. (1997) · Physical Review Letters · doi:10.1103/physrevlett.78.1396 · Cited by 14,614
Band theory and Mott insulators: Hubbard U instead of Stoner I
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Tao, J., Perdew, J. P., Staroverov, V. N., & Scuseria, G. E. (2003) · Physical Review Letters · doi:10.1103/physrevlett.91.146401 · Cited by 7,093
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
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Self-citation
Cited by
WIEN2k: An APW+lo program for calculating the properties of solids
Blaha, P., Schwarz, K., Tran, F., Laskowski, R., Madsen, G. K. H., & Marks, L. D. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5143061 · Cited by 2,696
Self-citationPela, R. R., Hsiao, C.-L., Hultman, L., Birch, J., & Gueorguiev, G. K. (2024) · Physical Chemistry Chemical Physics · doi:10.1039/d3cp05295h · Cited by 75
Metadata
- Authors
- Koller, D., Tran, F., & Blaha, P.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2012-04-05
- Volume
- 85
- Issue
- 15
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2325742554
- Cited by
- 930
- References
- 38
- FWCI
- 14.12
- Type
- journal article
- Language
- en
- Open access
- closed
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