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Van der Waals heterostructures (VdWHs) composed of 2D materials have attracted significant attention in recent years due to their intriguing optical properties, such as strong light-matter interactions and large intrinsic anisotropy. In…
The integration of high-refractive-index dielectrics into scalable photonic architectures is foundational to advancing integrated circuits and augmented reality (AR) displays. Van der Waals (vdW) materials offer exceptional optical…
We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…
Liquid-phase exfoliation, the use of a sheared liquid to delaminate graphite into few-layer graphene, is a promising technique for the large-scale production of graphene. But the micro and nanoscale fluid-structure processes controlling the…
Montmorillonite-based barriers are key elements of the engineered barrier systems (EBS) in geological disposal facilities (GDF). Their performance at temperatures above 100 {\deg}C is not sufficiently understood to assess the possibility of…
Twisted two-dimensional bi-layers offer exquisite control on the electronic bandstructure through the interlayer rotation and coupling, enabling magic-angle flat-band superconductivity and moir\'e excitons. Here, we demonstrate how…
Potassium intercalation in graphite is investigated by first-principles theory. The bonding in the potassium-graphite compound is reasonably well accounted for by traditional semilocal density functional theory (DFT) calculations. However,…
Understanding the growth mechanisms of two-dimensional (2D) van der Waals (vdW) heterostructures is of great importance in exploring their functionalities and device applications. A custom-built system integrating physical vapor deposition…
Large scale molecular dynamics (MD) simulations are performed to study and to model the ejecta production from the dynamic fragmentation of shock-loaded metals under melt conditions. A generic 3D crystal in contact with vacuum containing…
The atomic dipole polarizability, $\alpha$, and the van der Waals (vdW) radius, $R_{\rm vdW}$, are two key quantities to describe vdW interactions between atoms in molecules and materials. Until now, they have been determined independently…
Fine powders often tend to agglomerate due to van der Waals forces between the particles. These forces can be reduced significantly by covering the particles with nanoscaled adsorbates, as shown by recent experiments. In the present work a…
Van der Waals (vdW) forces play a fundamental role in the structure and behavior of diverse systems. Thanks to development of functionals that include non-local correlation, it is possible to study the effects of vdW interactions in systems…
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…
Two-dimensional (2D) van der Waals (vdW) magnetic materials have emerged as key materials for next-generation magneto-electric and spintronic devices, where understanding the relationship between layer number, lattice dynamics, and magnetic…
Two-dimensional (2D) van der Waals (vdW) materials and their bilayers have stimulated enormous interests in fundamental researches and technological applications. Recently, a group of 2D vdW III2-VI3 materials with out-of-plane…
Van der Waals (vdW) solids, as a new type of artificial materials that consist of alternating layers bonded by weak interactions, have shed light on fascinating optoelectronic device concepts. As a result, a large variety of vdW devices…
In liquid-phase exfoliation for the production of 2D nanomaterials fluid forces are used to gently overcome adhesive interlayer forces, leading to single- or few-layer 2D nanomaterials. Predicting accurately the critical fluid shear rate…
Linear complexions are stable defect states, where the stress field associated with a dislocation induces a local phase transformation that remains restricted to nanoscale dimensions. As these complexions are born at the defects which…
Van der Waals (vdW) polytypes of broken inversion and mirror symmetries were recently shown to exhibit switchable electric polarization even at the ultimate two-layer thin limit. Their out-of-plane polarization was found to accumulate in a…
Recent investigations have highlighted the failure of a sum of $R^{-6}$ terms to represent the dispersion interaction in parallel metallic, anisotropic, linear or planar nanostructures [J. F. Dobson, A. White, and A. Rubio, Phys. Rev. Lett.…