Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional
Genre
Journal ArticleDate
2017-03-23Author
Buda, IGLane, C
Barbiellini, B
Ruzsinszky, A
Sun, J
Bansil, A
Subject
0912 Materials EngineeringPermanent link to this record
http://hdl.handle.net/20.500.12613/4921
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Show full item recordDOI
10.1038/srep44766Abstract
We discuss self-consistently obtained ground-state electronic properties of monolayers of graphene and a number of 'beyond graphene' compounds, including films of transition-metal dichalcogenides (TMDs), using the recently proposed strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) to the density functional theory. The SCAN meta-GGA results are compared with those based on the local density approximation (LDA) as well as the generalized gradient approximation (GGA). As expected, the GGA yields expanded lattices and softened bonds in relation to the LDA, but the SCAN meta-GGA systematically improves the agreement with experiment. Our study suggests the efficacy of the SCAN functional for accurate modeling of electronic structures of layered materials in high-Throughput calculations more generally.Citation to related work
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http://dx.doi.org/10.34944/dspace/4903