Benchmarking van der Waals-treated DFT: The case of hexagonal boron nitride and graphene on Ir(111)
arXiv:1805.08880 · doi:10.1103/PhysRevMaterials.3.084001
Abstract
There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is very challenging due to the non-trivial, non-local nature of these interactions. We benchmark different treatments of London dispersion forces within the density functional theory (DFT) framework on hexagonal boron nitride or graphene monolayers on Ir(111) by comparing the calculated geometries to a comprehensive set of experimental data. The geometry of these systems crucially depends on the interplay between vdW interactions and wave function hybridisation, making them excellent test cases for vdW-treated DFT. Our results show strong variations in the calculated atomic geometry. While some of the approximations reproduce the experimental structure, this is rather based on \textit{a posteriori} comparison with the ``target results''. General predictive power in vdW-treated DFT is not achieved yet and might require new approaches.
arXiv commentMore or less published version, with Supporting Material
References in corpus (20)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Van der Waals heterostructures
- Magic-angle graphene superlattices: a new platform for unconventional superconductivity
- 2D materials and van der Waals heterostructures
- Correlated Insulator Behaviour at Half-Filling in Magic Angle Graphene Superlattices
- Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
- Topological quantum chemistry
- Van der Waals bonding in layered compounds from advanced first-principles calculations
- Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
- van der Waals forces in density functional theory: The vdW-DF method
- Graphene on Ir(111): Physisorption with chemical modulation
- The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
- Data-driven learning of total and local energies in elemental boron
- Testing several recent van der Waals density functionals for layered structures
- Epitaxial hexagonal boron nitride on Ir(111): A work function template
- Electronic structure, imaging contrast and chemical reactivity of graphene moiré on metals
- Nonlocal van der Waals functionals for solids: Choosing an appropriate one
- The Structure and Local Variations of the Graphene Moiré on Ir(111)
- Topographic and electronic contrast of the graphene moiré on Ir(111) probed by scanning tunneling microscopy and non-contact atomic force microscopy
- Topography of the graphene/Ir(111) moir{é} studied by surface x-ray diffraction