Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional

• Published in: Scientific reports Vol. 7; no. 1; p. 44766
• Main Authors: Buda, I G, Lane, C, Barbiellini, B, Ruzsinszky, A, Sun, J, Bansil, A
• Format: Journal Article
• Language: English
• Published: England Nature Publishing Group 23.03.2017
• Subjects: Approximation; catalysis (heterogeneous), solar (photovoltaic), energy storage (including batteries and capacitors), hydrogen and fuel cells, defects, mechanical behavior, materials and chemistry by design, synthesis (novel materials); Energy; Equilibrium; Graphene; Physics; Thin films
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/srep44766

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.