Related papers: Stacking and band structure of van der Waals bonde…
Using density functional theory, we present a comparative study of the electronic properties of BN-doped graphene monolayer, bilayer, trilayer, and multilayer systems. In addition, we address a superlattice of pristine and BN-doped…
The electronic structure of bilayer graphene under pressure develops very interesting features with an enhancement of the trigonal warping and a splitting of the parabolic touching bands at the K point of the reciprocal space into four…
We describe the gated bilayer graphene system when it is subjected to intense terahertz frequency electromagnetic radiation. We examine the electron band structure and density of states via exact diagonalization methods within Floquet…
Two-dimensional van der Waals materials offer a highly tunable platform for generating emergent quantum phenomena through symmetry breaking. Stacking-induced symmetry breaking at interfaces provides an effective method to modulate their…
The salient property of the electronic band structure of twisted bilayer graphene (TBG), at the so-called magic angle (MA), is the emergence of flat bands around the charge neutrality point. These bands are associated with the observed…
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…
Interlayer van der Waals (vdW) coupling is generic in two-dimensional materials such as graphene and transition metal dichalcogenides, which can induce very low-energy phonon modes. Using high-resolution inelastic hard x-ray scattering, we…
From atomic crystals to macroscopic material structures, twisted bilayer systems have emerged as a promising route to control wave phenomena. In few-layer van der Waals (vdW) materials, however, the intrinsically weak interlayer coupling…
In this paper we show how to link the electronic structures of two III-V systems, one a direct gap material, GaAs, and the other an indirect gap material, GaP, from their bulks right down to the shape of thin nanowires. GaAs and GaP bulk…
We investigate bilayer graphene systems with layer switching domain walls separating the two energetically equivalent Bernal stackings in the presence of an external magnetic field. To this end we calculate quantum transport and local…
Photoelectron diffraction (PED) is a powerful spectroscopic technique that combines elemental resolution with a high sensitivity to the local atomic arrangement at crystal surfaces, thus providing unique fingerprints of selected atomic…
Due to their anisotropy, layered materials are excellent candidates for studying the interplay between the in-plane and out-of-plane entanglement in strongly correlated systems. A relevant example is provided by 1T-TaS2, which exhibits a…
We study the effect of vertical electric field (E-field) on the electronic properties of multilayer graphene. We show that the effective mass, electron velocity and density-of-state of a bilayer graphene are modified under the E-field. We…
Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two dimensional material assemblies where long-range moir\'e patterns arise due to small lattice constant…
Potassium intercalation in graphite is investigated by first-principles theory. The bonding in the potassium-graphite compound is reasonably well accounted for by traditional semilocal density functional theory (DFT) calculations. However,…
For the moment, there is no exact description of van der Waals (vdW) interactions. ACFD-RPA \cite{Gould1} is expected to better describe vdW bonding, but it is not exact. The PBE/DFT-D2 method is less satisfactory, however, its results are…
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…
We use continuum mechanics [Tao \emph{et al}, PRL{\bf 103},086401] to approximate the dynamic density response of interacting many-electron systems. Thence we develop a numerically efficient exchange-correlation energy functional based on…
In this letter, we report the structural, elastic, and quasiparticle band structure of cynauric triazide. The structural properties using a dispersion corrected method to treat van der Waals (vdW) forces offers a significant improvement in…
The electronic properties of bilayer graphene strongly depend on relative orientation of the two atomic lattices. Whereas Bernal-stacked graphene is most commonly studied, a rotational mismatch between layers opens up a whole new field of…