Related papers: Van der Waals forces and electron-electron interac…
In van der Waals bonded or rotationally disordered multilayer stacks of two-dimensional (2D) materials, the electronic states remain tightly confined within individual 2D layers. As a result, electron-phonon interactions occur primarily…
Ultrafast electron thermalization - the process leading to Auger recombination, carrier multiplication via impact ionization and hot carrier luminescence - occurs when optically excited electrons in a material undergo rapid…
We study the role of long-range electron-electron interactions in a system of two-dimensional anisotropic Dirac fermions, which naturally appear in uniaxially strained graphene, graphene in external potentials, some strongly anisotropic…
Intercalation reactions modify the charge density in van der Waals (vdW) materials through coupled electronic-ionic charge accumulation, and are susceptible to modulation by interlayer hybridization in vdW heterostructures. Here, we…
The dispersion interaction between a pair of parallel DNA double-helix structures is investigated by means of the van der Waals density functional (vdW-DF) method. Each double-helix structure consists of an infinite repetition of one B-DNA…
We analyse two variants of a nonconvex variational model from micromagnetics with a nonlocal energy functional, depending on a small parameter $\epsilon > 0$. The model gives rise to transition layers, called N\'eel walls, and we study…
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…
Wetting behaviour of surfaces is believed to be affected by van der Waals (vdW) forces, however, there is no clear demonstration of this. With the isolation of two-dimensional vdW layered materials it is possible to test this hypothesis. In…
Understanding surface forces of two-dimensional (2D) materials is of fundamental importance as they govern molecular dynamics and atomic deposition in nanoscale proximity. Despite recent observations in wetting transparency and remote…
Electric field screening plays an important role in the physical and chemical properties of materials and their devices. Here, we use a compelling set of theoretical and experimental techniques involving van der Waals (vdW) ab initio…
We use density functional theory and the van der Waals density functional (vdW-DF) method to determine the binding separation in bilayer and bulk graphane and study the changes in electronic band structure that arise with the multilayer…
Exchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal boron nitride, both in the form of bulk and bilayer. The…
We analyse the interaction between charges and graphene layers. The electric polarisability of graphene induces a force, that can be described by an image charge. The analysis shows that graphene can be described as an imperfect conductor…
Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little quantitative information on the strength of interlayer interaction in these…
Graphene has been widely used to construct low-resistance van der Waals (vdW) contacts to other two-dimensional (2D) materials. However, a rise of electron temperature of the graphene under a current flow has not been seriously considered…
We extend the method of Silvestrelli [P. L. Silvestrelli, J. Chem. Phys. 139, 054106 (2013)] to approximate long-range van der Waals interactions at the density functional theory level based on maximally localized Wannier functions combined…
We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic fluctuations based on density…
We use scanning tunneling microscopy to visualize and thermal desorption spectroscopy to quantitatively measure that the binding of naphthalene molecules to graphene (Gr), a case of pure van der Waals (vdW) interaction, strengthens with…
In this work, we expand the set of known layered compounds to include ionic layered materials, which are well known for superconducting, thermoelectric, and battery applications. Focusing on known ternary compounds from the ICSD, we screen…
The Lifshitz theory of the van der Waals force is extended for the case of an atom (molecule) interacting with a plane surface of an uniaxial crystal or with a long solid cylinder or cylindrical shell made of isotropic material or uniaxial…