Related papers: SCAN+rVV10: A promising van der Waals density func…
Control of the interlayer twist angle in two-dimensional (2D) van der Waals (vdW) heterostructures enables one to engineer a quasiperiodic moir\'e superlattice of tunable length scale. In twisted bilayer graphene (TBG), the simple moir\'e…
The interaction of water molecules with metal surfaces is typically weak and as a result van der Waals (vdW) forces can be expected to be of importance. Here we account for the systematic poor treatment of vdW forces in most popular density…
We present a benchmark study for the adsorption of a large pi-conjugated organic molecule on different noble metal surfaces, which is based on X-ray standing wave (XSW) measurements and density functional theory calculations with van der…
The confinement of molecules within the van der Waals (vdW) gap between a two-dimensional 2D material and a catalytic substrate offers a promising route toward the development of molecule-selective catalysts with increased reaction rates.…
Deorbitalization of a conventional meta-generalized-gradient exchange-correlation approximation replaces its dependence upon the Kohn-Sham kinetic energy density with a dependence on the density gradient and Laplacian. In principle, that…
Van der Waals (vdWs) heterostructures assembled by stacking 2D crystal layers have proven to be a new material platform for high-performance optoelectronic applications such as thin film transistors, photodetectors, and emitters. Here, we…
Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…
The sustainable development of next-generation device technology is paramount in the face of climate change and the looming energy crisis. Tremendous efforts have been made in the discovery and design of nanomaterials that achieve…
The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)] is used to determine and…
Incommensurate heterostructures of two-dimensional (2D) materials, despite their attractive electronic behaviour, are challenging to simulate because of the absence of translation symmetry. Experimental investigations of these structures…
Quantum sensing of meV-scale scattering and absorption of impinging particles with electrons in solid state detectors is a challenging technological advancement with the potential to enable breakthroughs in quantum information applications…
We investigated the electronic and optoelectronic properties of vertical van der Waals heterostructure photodetectors using layered p type GaSe and n type InSe, with graphene as the transparent electrodes. Not only the photocurrent peaks…
The van der Waals heterostructures are a fertile frontier for discovering emergent phenomena in condensed matter systems. They are constructed by stacking elements of a large library of two-dimensional materials, which couple together…
Graphene constitutes one of the key elements in many functional van der Waals heterostructures. However, it has negligible optical visibility due to its monolayer nature. Here we study the visibility of graphene in various van der Waals…
State-of-the-art superconducting qubits rely on a limited set of thin-film materials. Expanding their materials palette can improve performance, extend operating regimes, and introduce new functionalities, but conventional thin-film…
Vertically stacked van der Waals heterostructures are a lucrative platform for exploring the rich electronic and optoelectronic phenomena in two-dimensional materials. Their performance will be strongly affected by impurities and defects at…
Paper holds the promise to replace silicon substrates in applications like internet of things or disposable electronics that require ultra-low-cost electronic components and an environmentally friendly electronic waste management. In the…
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors…
We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We…
Van der Waals (vdW) superconductors - atomically thin crystalline materials that can be stacked into more complex heterostructures - have opened a promising avenue for superconducting electronics thanks to their properties that are…