Kavli Affiliate: Jeffrey B. Neaton
| First 5 Authors: María Camarasa-Gómez, Stephen E. Gant, Guy Ohad, Jeffrey B. Neaton, Ashwin Ramasubramanian
| Summary:
Accurate prediction of electronic and optical excitations in van der Waals
(vdW) materials is a long-standing challenge for density functional theory. The
recently proposed Wannier-localized optimally-tuned screened range-separated
hybrid (WOT-SRSH) functional has proven successful in non-empirical
determination of electronic band gaps and optical absorption spectra for
various covalent and ionic crystals. However, for vdW materials the tuning of
the material- and structure-dependent functional parameters has, until now,
only been attained semi-empirically. Here, we present a non-empirical WOT-SRSH
approach applicable to vdW materials, with the optimal functional parameters
transferable between monolayer and bulk. We apply this methodology to
prototypical vdW materials: black phosphorus, molybdenum disulfide, and
hexagonal boron nitride (in the latter case including zero-point
renormalization). We show that the WOT-SRSH approach consistently achieves
accuracy levels comparable to experiments and ab initio many-body perturbation
theory (MBPT) calculations for band structures and optical absorption spectra,
both on its own and as an optimal starting point for MBPT calculations.
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