Related papers: van der Waals interaction in iron-chalcogenide sup…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
Heavy fermion systems, traditionally realized in rare-earth compounds with limited tunability, have hindered systematic exploration of correlated quantum phenomena. Here, we introduce a general strategy for engineering heavy fermions in…
The discovery of van der Waals magnets has established a new domain in the field of magnetism, opening novel pathways for the electrical control of magnetic properties. In this context, Fe3GeTe2 (FGT) emerges as an exemplary candidate owing…
Magnetic van der Waals heterostructures provide a unique platform to study magnetism and spintronics device concepts in the two-dimensional limit. Here, we report studies of exchange bias from the van der Waals antiferromagnet CrSBr acting…
Molecular-scale manipulation of electronic/ionic charge accumulation in materials is a preeminent challenge, particularly in electrochemical energy storage. Layered van der Waals (vdW) crystals exemplify a diverse family of materials that…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
Atomically thin two-dimensional (2D) van der Waals semiconductors are promising candidate materials for post-silicon electronics. However, it remains challenging to attain completely uniform monolayer semiconductor wafers free of over-grown…
Controlling and understanding electron correlations in quantum matter is one of the most challenging tasks in materials engineering. In the past years a plethora of new puzzling correlated states have been found by carefully stacking and…
There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…
We report on fabrication of devices integrating FeTe$_{0.55}$Se$_{0.45}$ with other van-der-Waals materials, measuring transport properties as well as tunneling spectra at variable magnetic fields and temperatures down to 35 mK. Transport…
Van der Waals (vdW) heterostructures are receiving great attentions due to their intriguing properties and potentials in many research fields. The flow of charge carriers in vdW heterostructures can be efficiently rectified by the…
The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) [Phys. Rev. Lett. 92, 246401 (2004)] is used to determine and…
Dispersion interactions such as the van der Waals interaction between atoms or molecules derive from quantum fluctuations of the electromagnetic field and can be understood as the exchange of virtual photons between the interacting…
Is the plasmon description within the non-local correlation of the van der Waals density functional by Dion and coworkers (vdW-DF1) robust enough to describe all exchange-correlation components? To address this question, we design an…
The DFT/vdW-WF2s1 method, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the…
We introduce a class of variational wavefunctions that capture the long-range interaction between neutral systems (atoms and molecules) without changing the diagonal of the density matrix of each monomer. The corresponding energy…
We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions to weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are…
A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…
We present semiempirical calculations of long-range van der Waals interactions for two interacting metastable rare-gas atoms Ne through Xe. Dispersion coefficients $C_6$ are obtained for homonuclear molecular potentials asymptotically…