Related papers: van der Waals interaction in iron-chalcogenide sup…
The correct treatment of d electrons is of prime importance in order to predict the electronic properties of the prototype chalcopyrite semiconductors. The effect of d states is linked with the anion displacement parameter u, which in turn…
The impact of van der Waals interaction on the electronic structure between a pentacene monolayer and a graphite surface was investigated. Upon cooling the monolayer, newly formed dispersive bands, showing the constant final state nature…
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.…
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…
Iron-based chalcogenides are complex superconducting systems in which orbitally-dependent electronic correlations play an important role. Here, using high-resolution angle-resolved photoemission spectroscopy, we investigate the effect of…
We investigate liquid layers adsorbed at spherical and corrugated cylindrical substrates. The effective Hamiltonians for the liquid-gas interfaces fluctuating in the presence of such curved substrates are derived via the mean-field density…
Stacked van der Waals (vdW) heterostructures where semi-conducting two-dimensional (2D) materials are contacted by overlayed graphene electrodes enable atomically-thin, flexible electronics. We use first-principles quantum transport…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
The modified static exchange model (MSEM) recently introduced by Ray [1] to study two-atomic collision processes at low and cold-energies, is used for detailed analysis of the long-range effects due to induced dipole-dipole van der Waals…
Two-dimensional iron-chalcogenide intercalates display a remarkable correlation of the interlayer spacing with the enhancement of the superconducting critical temperature ($T_c$). In this work, synchrotron x-ray absorption ($XAS$, at Fe and…
Recent discovery of a novel hexagonal phase of GeSe (Gamma-GeSe) has triggered great interests in nanoelectronics applications owing to its electrical conductivity of bulk phase even higher than graphite while its monolayer is a…
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals…
Twisted van der Waals materials have become a paradigmatic platform to realize exotic correlated states of matter. Here, we show that a twisted dichalcogenide bilayer (WSe$_2$) encapsulated between a magnetic van der Waals material…
Plastic inorganic semiconductors are promising candidates for high performance stable flexible electronics. Germanium based chalcogenide materials are well known for excellent semiconducting properties, specifically superior carrier…
van der Waals interactions govern the physics of a plethora of molecular structures. It is well known that the leading term in the distance-based London expansion of the van der Waals energy for atomic and molecular dimers decays as…
Ultra-thin FeAs is of interest both as the active component in the newly identified pnictide superconductors, and in spintronic applications at the interface between ferromagnetic Fe and semiconducting GaAs. Here we use first-principles…
Among the quasi-2D van der Waals magnetic systems, Fe4GeTe2 imprints a profound impact due to its near-room temperature ferromagnetic behaviour and the complex magnetothermal phase diagram exhibiting multiple phase transformations, as…
A rigourous theory for the determination of the van der Waals interactions in colloidal systems is presented. The method is based on fluctuational electrodynamics and a multiple-scattering method which provides the electromagnetic Green's…
The transition metal dichalcogenide 1T-TaS$_2$ is well known to harbor a rich variety of charge density wave (CDW) distortions which are correlated with underlying lattice atom modulations. The long range CDW phases extend throughout the…
Layered van der Waals ferromagnets, which preserve their magnetic properties down to exfoliated monolayers, are fueling an abundance of fundamental research and nanoscale device demonstration. CrGeTe$_3$ is a prime example for this class of…