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Showing 2020 · cond-mat.mtrl-sciShow all
3 papers · 2 filters
cond-mat.mtrl-sci2020★ 87 cited
Accurate and numerically efficient rSCAN meta-generalized gradient approximation
James W. Furness, Aaron D. Kaplan, Jinliang Ning +2
The recently proposed rSCAN functional [J. Chem. Phys. 150, 161101 (2019)] is a regularized form of the SCAN functional [Phys. Rev. Lett. 115, 036402 (2015)] that improves SCAN's n…
cond-mat.mtrl-sci2020
Classical turning surfaces in solids: When do they occur, and what do they mean?
Aaron D. Kaplan, Stewart J. Clark, Kieron Burke +1
Classical turning surfaces of Kohn-Sham potentials, separating classically-allowed regions (CARs) from classically-forbidden regions (CFRs), provide a useful and rigorous approach…
cond-mat.mtrl-sci2020★ 1 cited
Two-dimensional MX family of Dirac materials with tunable electronic and topological properties
Yan-Fang Zhang, Jinbo Pan, Huta Banjade +6
We propose a novel class of two-dimensional (2D) Dirac materials in the MX family (M=Be, Mg, Zn and Cd, X = Cl, Br and I), which exhibit graphene-like band structures with linearly…