Related papers: A comment on "Interlayer interactions in graphites…
The method recently developed to include Van der Waals interactions in the Density Functional Theory by using the Maximally-Localized Wannier functions, is improved and extended to the case of atoms and fragments weakly bonded (physisorbed)…
Stability and electronic properties of atomic layers of GaN are investigated in the framework of the van der Waals-density functional theory. We find that the ground state of the layered GaN is a planar graphene-like configuration rather…
In this paper we derive a formalism allowing us to separate inter-layer contributions to the polarizability of a periodic array of 2D materials from intra-layer ones. To this aim, effective profile functions are introduced. They constitute…
We obtain the quasiparticle band structure of ABA and ABC-stacked graphene trilayers through ab initio density functional theory (DFT) and many-body quasiparticle calculations within the GW approximation. To interpret our results, we fit…
We present a simple analytical approach to study anharmonic effects in single layer, bilayer, and multilayer graphene. The coupling between in plane and out of plane modes leads to negative Gr\"uneisen coefficients and negative thermal…
The adsorption of an adenine molecule on graphene is studied using a first-principles van der Waals functional (vdW-DF) [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)]. The cohesive energy of an ordered adenine overlayer is also…
The van der Waals heterostructures are a fertile frontier for discovering emergent phenomena in condensed matter systems. They are constructed by stacking elements of a large library of two-dimensional materials, which couple together…
Graph neural networks are a popular variant of neural networks that work with graph-structured data. In this work, we consider combining graph neural networks with the energy-based view of Grathwohl et al. (2019) with the aim of obtaining a…
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…
Selection rules and interference effects in angle resolved photoemission spectra from twisted graphene bilayers are studied within a long wavelength theory for the electronic structure. Using a generic model for the interlayer coupling, we…
A convenient scheme is presented for calculating potential energy of van der Waals interacting bilayer graphene and other similar 2D compounds. It is based on the notion of the existence of two types of local symmetry of carbon atoms…
Layered materials with non-centrosymmetric stacking order are attracting increasing interest due to the presence of ferroelectric polarization, which is dictated by weak interlayer hybridization of atomic orbitals. Here, we use density…
This article reviews progress in the theoretical modelling of the electronic structure of rotationally faulted multilayer graphenes. In these systems the crystallographic axes of neighboring layers are misaligned so that the layer stacking…
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…
Using full potential density functional theory calculations we have investigated the structural and electronic properties of graphene and some other graphene-like materials, viz., monolayer of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. We…
We study interlayer transport of multilayer graphenes in magnetic field with various stacking structures (AB, ABC, and AA types) by calculating the Hall and longitudinal conductivities as functions of Fermi energy. Their behavior depends…
Graphene has become in last decades a paradigmatic example of two-dimensional and so-called van-der-Waals layered materials, showing large anisotropy in their physical properties. Here we study the elastic properties and mechanical…
The advent of graphene and other two-dimensional van der Waals materials, with their unique electrical, optical, and thermal properties, has resulted in tremendous progress for fundamental science. Recent developments suggest that taking…
We present a mainly analytical study of the entanglement spectrum of Bernal-stacked graphene bilayers in the presence of trigonal warping in the energy spectrum. Upon tracing out one layer, the entanglement spectrum shows qualitative…
Electronic correlations stemming from nearly flat bands in van der Waals materials have demonstrated to be a powerful playground to engineer artificial quantum matter, including superconductors, correlated insulators and topological matter.…