Please use this identifier to cite or link to this item: https://doi.org/10.1038/srep44766
Title: Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional
Authors: Buda, I.G
Lane, C
Barbiellini, B
Ruzsinszky, A
Sun, J
Bansil, A 
Issue Date: 2017
Publisher: Nature Publishing Group
Citation: Buda, I.G, Lane, C, Barbiellini, B, Ruzsinszky, A, Sun, J, Bansil, A (2017). Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional. Scientific Reports 7 : 44766. ScholarBank@NUS Repository. https://doi.org/10.1038/srep44766
Rights: Attribution 4.0 International
Abstract: 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.
Source Title: Scientific Reports
URI: https://scholarbank.nus.edu.sg/handle/10635/179728
ISSN: 2045-2322
DOI: 10.1038/srep44766
Rights: Attribution 4.0 International
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