Related papers: van der Waals interaction in iron-chalcogenide sup…
The van der Waals and Casimir-Polder interaction of different atoms with graphene is investigated using the Dirac model which assumes that the energy of quasiparticles is linear with respect to the momentum. The obtained results for the van…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit an extensive variety of novel electronic properties, such as charge density wave quantum spin Hall phenomena, superconductivity, and Dirac and Weyl semi-metallic properties.…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is…
Recent technical progress demonstrates the possibility of stacking together virtually any combination of atomically thin crystals of van der Waals bonded compounds to form new types of heterostructures and interfaces. As a result, there is…
We report the first clear observation of interfacial superconductivity on top of FeTe(FT) covered by one quintuple-layer Bi$_2$Te$_3$(BT) forming van-der-Waals heterojunction. Both transport and scanning tunneling spectroscopy measurements…
The intercalation of molecular species between the layers of van der Waals (vdW) crystals is a powerful approach to combine the remarkable physical properties of vdW materials with the chemical versatility of organic molecules. However, the…
Very recently, first-principle technique of full-potential linearized augmented plane-wave method, by using for exchange-correlation potential the generalized gradient approximation (GGA), was employed for the study of the lead chalcogenide…
Semiconductor heterostructures are the fundamental platform for many important device applications such as lasers, light-emitting diodes, solar cells and high-electron-mobility transistors. Analogous to traditional heterostructures, layered…
The successful assembly of heterostructures consisting of several layers of different 2D materials in arbitrary order by exploiting van der Waals forces has truly been a game changer in the field of low dimensional physics. For instance,…
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…
Utilizing ab initio simulations, we study the spin-dependent electronic transport characteristics within Fe$_4$GeTe$_2$-based van der Waals heterostructures. The electronic density of states for both free-standing and device-configured…
Traditional derivations of the van der Waals equation typically use standard recipes involving ensemble averages of statistical mechanics. In this work, we study a box of weakly interacting gas particles in one-dimension from a purely…
Two-dimensional (2D) crystals have renewed opportunities in design and assembly of artificial lattices without the constraints of epitaxy. However, the lack of thickness control in exfoliated van der Waals (vdW) layers prevents realization…
Metal monochalcogenide GaSe is a classic layered semiconductor that has received increasing research interest due to its highly tunable electronic and optical properties for ultrathin electronics applications. Despite intense research…
Combining atomically-thin van der Waals materials into heterostructures provides a powerful path towards the creation of designer electronic devices. The interaction strength between neighboring layers, most easily controlled through their…
First-principles calculations within the Local Density Approximation (LDA) or Generalized Gradient Approximation (GGA), though very successful, are known to underestimate redox potentials, such as those at which lithium intercalates in…
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)…
Dispersion interactions are usually derived assuming fixed internal spectra of the interacting quantum systems. Here, we relax this assumption and study how self-consistent electromagnetic backaction modifies van der Waals interactions when…
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…