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We present a theoretical study of the structural, electronic and transport properties of bulk Bi2Te3 within density functional theory taking into account the van der Waals interactions (vdW) and the quasiparticle self-energy corrections. It…
We demonstrate that the inclusion of van der Waals dispersive interaction sensibly improves the prediction of lattice constants by density functional theory in iron-chalcogenides (FeCh) superconductor compounds, namely FeSe and FeTe. We…
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…
A central feature of many van der Waals (vdW) materials is the ability to precisely control their charge doping, $n$, and electric displacement field, $D$, using top and bottom gates. For devices composed of only a few layers, it is…
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 van der Waals (vdWs) forces between monolayers has been a unique distinguishing feature of exfoliable materials since the first isolation of graphene. However, the vdWs interaction of exfoliable materials with their substrates and how…
The interlayer interaction in graphene/boron-nitride heterostructures is studied using density functional theory calculations with the correction for van der Waals interactions. It is shown that the use of the experimental interlayer…
In two-dimensional (2D) twisted bilayers, the van der Waals (vdW) interlayer interaction introduces atomic-scale reconstruction at interface by locally rotating lattice to form strain-field vortex networks in their moir\'e superlattice.…
We aim to understand how the van der Waals force between neutral adatoms and a graphene layer is modified by uniaxial strain and electron correlation effects. A detailed analysis is presented for three atoms (He, H, and Na) and graphene…
Using first-principles calculations based on density-functional theory (DFT) we investigated the effects of the van der Waals (vdW) interactions on the structural and electronic properties of anthracene and pentacene adsorbed on the Ag(111)…
Exploring the role of van der Waals (vdW) forces on the adsorption of molecules on extended metal surfaces has become possible in recent years thanks to exciting developments in density functional theory (DFT). Among these newly developed…
The van de Waals interaction between two graphene sheets is studied at finite temperatures. Graphene's thermal length $(\xi_T = \hbar v / k_B T)$ controls the force versus distance $(z)$ as a crossover from the zero temperature results for…
We present a density functional study of graphene adhesion on a realistic SiO$_2$ surface taking into account van der Waals (vdW) interactions. The SiO$_2$ substrate is modeled at the local scale by using two main types of surface defects,…
Momentum-matched type II van der Waals heterostructures (vdWHs) have been designed by assembling layered two-dimensional semiconductors (2DSs) with special band-structure combinations - that is, the valence band edge at the Gamma point (the…
Few-layer graphene is a layered carbon material with covalent bonding in the layers and weak van der Waals interactions between the layers. The interlayer energy is more than two orders of magnitude smaller than the intralayer one, which…
The van der Waals interaction between two ground-state atoms is calculated for two electrically or magnetically polarizable particles embedded in a dispersive magneto-dielectric medium. Unlike previous calculations which infer the atom-atom…
Van der Waal's heterostrucutures allow for novel devices such as two-dimensional-to-two-dimensional tunnel devices, exemplified by interlayer tunnel FETs. These devices employ channel/tunnel-barrier/channel geometries. However, during…
We study the van der Waals interaction of a metallic or narrow-gap semiconducting nanowire with a surface, in the regime of intermediate wire-surface distances $(v_{F}/c)L \ll d \ll L $ or $L \ll d \ll (c/v_{F})L $, where $L$ is the…
General properties of the recently observed screening of the van der Waals (vdW) attraction between a silica substrate and silica tip by insertion of graphene are predicted using basic theory and first-principles calculations. Results are…
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…