Related papers: Hard and soft materials: Putting consistent van de…
The method recently developed to include Van der Waals interactions in the Density Functional Theory by using the Maximally-Localized Wannier functions, is improved and extended to the case of atoms and fragments weakly bonded (physisorbed)…
Dielectric structures can support low-absorption optical modes, which are attractive for engineering light-matter interactions with excitonic resonances in two-dimensional (2D) materials. However, the coupling strength is often limited by…
Interlayer interactions in 2D materials, also known as van der Waals (vdWs) interactions, play a critical role in the physical properties of layered materials. It is fascinating to manipulate the vdWs interaction, and hence to "redefine"…
Van der Waals (vdW) magnetic materials are comprised of layers of atomically thin sheets, making them ideal platforms for studying magnetism at the two-dimensional (2D) limit. These materials are at the center of a host of novel types of…
To investigate the role of long-range van der Waals interactions in static friction, we derive an analytic expression for the coefficient of static friction $\mu_s$ between two thin layers of polarizable materials under zero load. For…
A simplification of the VV10 van der Waals density functional [J. Chem. Phys. 133, 244103 (2010)] is made by an approximation of the integrand of the six-dimentional integral in terms of a few products of three-dimensional density-like…
Predictive optical modelling of van der Waals (vdW) heterostructures is critical for meta-optics, near-field photonics and quantum technologies. At their buried interfaces, charge transfer and spatially extended screening challenge local…
Van der Waals (vdW) heterostructures have attracted great interest because of their rich material combinations.The discovery of two-dimensional magnets has provided a new platform for magnetic vdW heterointerfaces; however, research on…
Two dimensional (2D) van der Waals (vdW) materials have demonstrated fascinating optical, electrical and thickness-dependent characteristics. These have been explored by numerous authors but reports on magnetic properties and spintronic…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
That one can stack van der Waals materials with atomically sharp interfaces has provided a new material platform of constructing heterostructures. The technical challenge of mechanical stacking is picking up the exfoliated atomically thin…
We investigate basic hydrogen quantities like the molecular bond length, the molecular dissociation energy and the van-der-Waals interaction in idealized situations in an effort to discern a suitable exchange-correlation functional for the…
Effectively tuning magnetic state by using current is essential for novel spintronic devices. Magnetic van der Waals (vdW) materials have shown superior properties for the applications of magnetic information storage based on the efficient…
Vertical stacking of monolayers via van der Waals assembly is an emerging field that opens promising routes toward engineering physical properties of two-dimensional (2D) materials. Industrial exploitation of these engineering…
Observations of emergent quantum phases in twisted bilayer graphene prompted a flurry of activities in van-der-Waals (vdW) materials beyond graphene. Most current twisted experiments use a so-called tear-and-stack method using a polymer…
Van der Waals (vdW) layered materials have rather weaker interlayer bonding than the intra-layer bonding, therefore the exfoliation along the stacking direction enables the achievement of monolayer or few layers vdW materials with emerging…
Metal organic framework (MOF) materials have attracted a lot of attention due to their numerous applications in fields such as hydrogen storage, carbon capture, and gas sequestration. In all these applications, van der Waals forces dominate…
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…
The investigation of 2D van der Waals (vdW) materials is a vibrant, fast moving and still growing interdisciplinary area of research. 2D vdW materials are truly 2D crystals with strong covalent in-plane bonds and weak van der Waals…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…