Related papers: Edge-dependent selection rules in magic triangular…
The emergence of flat bands in twisted bilayer graphene leads to an enhancement of interaction effects, and thus to insulating and superconducting phases at low temperatures, even though the exact mechanism is still widely debated. The…
The electronic properties of van der Waals (vdW) structures can be substantially modified by the moire superlattice potential, which strongly depends on the twist angle among the compounds. In twisted bilayer graphene (TBG), two low-energy…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
The electronic structure in the vicinity of the 1-heptagonal and 1-pentagonal defects in the carbon graphene plane is investigated. Using a continuum gauge field-theory model the local density of states around the Fermi energy is calculated…
The unusual electronic and optical properties of armchair and zigzag graphene nanoribbons (GNRs) subject to in-plane transverse electric and perpendicular magnetic fields have been systematically investigated. Our calculations were carried…
We study the electronic and transport properties of a graphene-based superlattice theoretically by using an effective Dirac equation. The superlattice consists of a periodic potential applied on a single-layer graphene deposited on a…
We present electronic structure calculations of few-layer epitaxial graphene nanoribbons on SiC(0001). Trough an atomistic description of the graphene layers and the substrate within the extended H\"{u}ckel Theory and real/momentum space…
In this article, we study zigzag graphene nanoribbons with edges reconstructed with Stone-Wales defects, by means of an empirical (first-neighbor) tight-binding method, with parameters determined by ab-initio calculations of very narrow…
Graphene-based nanostructures exhibit a vast range of exciting electronic properties that are absent in extended graphene. For example, quantum confinement in carbon nanotubes and armchair graphene nanoribbons (AGNRs) leads to the opening…
The electronic structure of nanoscopic oxide-coated aluminum islands is investigated using a tight-binding model that incorporates the geometry, chemistry and disorder of the particle. The oxide coat is found to significantly increase the…
We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…
We study quantum dots defined by external potentials within finite flakes of bilayer graphene using the tight-binding approach. We find that in the limit of large flakes containing zigzag edges the dot-localized energy levels appear within…
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…
In this paper, the electronic properties of 30{\deg} twisted double bilayer graphene, which loses the translational symmetry due to the incommensurate twist angle, are studied by means of the tight-binding approximation. We demonstrate the…
With the help of the recently developed SIESTA-PEXSI method [J. Phys.: Condens. Matter \textbf{26}, 305503 (2014)], we perform Kohn-Sham density functional theory (DFT) calculations to study the stability and electronic structure of…
We show that in a two-dimensional electron gas with an annular Fermi surface, long-range Coulomb interactions can lead to unconventional superconductivity by the Kohn-Luttinger mechanism. Superconductivity is strongly enhanced when the…
Here, the magnetic susceptibility of a triangular-graphene-quantum-dot-like system was examined by using the determinant quantum Monte Carlo method. We focused on three zigzag edge quantum dots or rings, namely, the triangular graphene…