Are we van der Waals ready?

Abstract

We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions to weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are the local density approximation, semi-empirical force fields, non-local van der Waals density functionals and the random-phase approximation. We investigate the equilibrium geometries, elastic constants and the binding energies of a large and diverse set of compounds and arrive at conclusions about the reliability of the different methods. The study also points to some directions of further development for the non-local van der Waals density functionals.

Accepted for publication in Journal of Physics: Condensed Matter

References in corpus (9)

• Two Dimensional Atomic Crystals
• Van der Waals Density Functional for General Geometries
• Van der Waals density functionals applied to solids
• A Higher-Accuracy van der Waals Density Functional
• Nonlocal van der Waals density functional: The simpler the better
• Van der Waals bonding in layered compounds from advanced first-principles calculations
• The interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons
• Assessing the Performance of Recent Density Functionals for Bulk Solids
• First-Principle Description of Correlation Effects in Layered Materials

Cited by in corpus (44)

• Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
• van der Waals forces in density functional theory: The vdW-DF method
• An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
• SCAN+rVV10: A promising van der Waals density functional
• The Stacking in Bulk and Bilayer Hexagonal Boron Nitride
• Growth of Epitaxial Graphene: Theory and Experiment
• Rungs 1 to 4 of DFT Jacob's ladder: extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
• Rehabilitation of PBE-GGA for Layered Materials
• Testing several recent van der Waals density functionals for layered structures
• Next-generation non-local van der Waals density functional
• A fractionally ionic approach to polarizability and van der Waals many-body dispersion calculations
• van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
• $C_6$ coefficients and dipole polarizabilities for all atoms and many ions in rows 1-6 of the periodic table
• An analysis of van der Waals density functional components: Binding and corrugation of benzene and C60 on boron nitride and graphene
• Nonlocal van der Waals functionals for solids: Choosing an appropriate one
• Ab initio Investigation of Structural Stability and Exfoliation Energies in Transition Metal Dichalcogenides based on Ti-, V-, and Mo-Group Elements
• Evaluation of van der Waals density functionals for layered materials
• A van der Waals density functional for solids
• Direct observation of the band gap transition in atomically thin ReS${}_2$
• Interpretation of van der Waals density functionals
• Giant modulation of the electron mobility in semiconductor Bi${}_2$O${}_2$Se via incipient ferroelectric phase transition
• Tremendous tunneling magnetoresistance effects based on van der Waals room-temperature ferromagnet Fe${}_3$GaTe${}_2$ with highly spin-polarized Fermi surfaces
• Full orientation control of epitaxial MoS2 on hBN assisted by substrate defects
• Nonlocal van der Waals functionals: The case of rare-gas dimers and solids
• Dispersion corrections in graphenic systems: a simple and effective model of binding
• Locality of correlation in density functional theory
• Large exciton binding energies in MnPS${}_3$ as a case study of vdW layered magnet
• Topological superconductivity at the edge of transition metal dichalcogenides
• Moiré pattern interlayer potentials in van der Waals materials from random-phase approximation calculations
• van der Waals interaction in iron-chalcogenide superconductors
• Accurate non-empirical range-separated hybrid van der Waals density functional for complex molecular problems, solids, and surfaces
• Faraday-cage screening reveals intrinsic aspects of the van der Waals attraction
• Quantum-Mechanical Force Balance Between Multipolar Dispersion and Pauli Repulsion in Atomic van der Waals Dimers
• Ab initio lattice dynamics and electron-phonon coupling of Bi(111)
• Layer Response Theory: Energetics of layered materials from semi-analytic high-level theory
• Assessment of approaches for dispersive forces employing graphone as a case study
• Native defects in monolayer GaS and GaSe: electrical properties and thermodynamic stability
• A Harris-type van der Waals density functional scheme
• The classical molecular dynamics simulation of graphene on Ru(0001) using a fitted Tersoff interface potential
• Comprehensive understanding of H adsorption on MoO3 from systematic ab initio simulations
• Polar discontinuities and interfacial electronic properties of Bi${}_2$O${}_2$Se on SrTiO${}_3$
• Stacking of charge-density waves in 2H-NbSe${}_2$ bilayers
• Graphene as a p-type metal for ultimate miniaturization
• Kolmogorov-Crespi Potential For Multilayer Transition Metal Dichalcogenides: Capturing Structural Transformations In Moiré Superlattices