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 |
Appears in Collections: | Elements Staff Publications |
Show full item record
Files in This Item:
File | Description | Size | Format | Access Settings | Version | |
---|---|---|---|---|---|---|
10_1038_srep44766.pdf | 1.7 MB | Adobe PDF | OPEN | None | View/Download |
SCOPUSTM
Citations
30
checked on Feb 27, 2021
Page view(s)
22
checked on Mar 4, 2021
Google ScholarTM
Check
Altmetric
This item is licensed under a Creative Commons License