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image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao https://doi.org/10.1...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
https://doi.org/10.1103/physre...
Article . 2021 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
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Defect levels from SCAN and MBJ meta-GGA exchange-correlation potentials

Authors: Tomáš Rauch; Francisco Munoz; Miguel A. L. Marques; Silvana Botti;

Defect levels from SCAN and MBJ meta-GGA exchange-correlation potentials

Abstract

For more than a decade the HSE06 hybrid exchange-correlation functional developed by Heyd, Scuseria and Ernzerhof has provided a tool for reliable defect level calculations in density functional theory for which postprocessing tools are not necessary, in contrast to previous calculations using semilocal density functionals. One of the main reasons for its reliability is the high precision of HSE06 for band gap calculations. Recently, other functionals from the meta-generalized gradient approximation (meta-GGA) class have been used extensively to calculate the electronic properties of solids. In particular, band gaps can be accurately evaluated with the modified Becke-Johnson (MBJ) potential, and relaxed atomic structures close to experimental findings can be obtained with the strongly constrained and appropriately normed (SCAN) exchange-correlation functional. Both approaches are computationally cheaper than HSE06, and we consider here their performance for defect level calculations. We compare results for the $\ensuremath{\epsilon}(+/0)$ transition levels of seven donors and $\ensuremath{\epsilon}(0/\ensuremath{-})$ transition levels of four acceptors in group IV semiconductors. We conclude that in certain situations where HSE06 cannot be applied because of excessive computational costs, SCAN and MBJ might provide a good alternative.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
8
Top 10%
Average
Top 10%
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