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

Buda, I. G.; Lane, C.; Barbiellini, B.; Ruzsinszky, A.; Sun, J.; Bansil, A.

doi:10.1038/srep44766

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

Journal Article · Thu Mar 23 00:00:00 EDT 2017 · Scientific Reports

DOI:https://doi.org/10.1038/srep44766· OSTI ID:1423570

Buda, I. G. ^[1]; Lane, C. ^[1]; Barbiellini, B. ^[1]; Ruzsinszky, A. ^[2]; Sun, J. ^[3]; Bansil, A. ^[1]

Northeastern Univ., Boston, MA (United States). Dept. of Physics
Temple Univ., Philadelphia, PA (United States). Dept. of Physics
Univ. of Texas, El Paso, TX (United States). Dept. of Physics

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.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Northeastern Univ., Boston, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Center for Computational Design of Functional Layered Materials (CCDM); National Energy Research Scientific Computing Center (NERSC)

Grant/Contract Number:: FG02-07ER46352; AC02-05CH11231; SC0012575

OSTI ID:: 1423570

Journal Information:: Scientific Reports, Vol. 7; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 40 works

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