Related papers: Tight binding parameters for graphene

Density functional theory calculations are used to investigate the electronic structures of localized states at reconstructed armchair graphene edges. We consider graphene nanoribbons with two different edge types and obtain the energy band…

We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…

In their first-principles calculations of the electronic band structure of graphene under uniaxial strain, Gui, Li, and Zhong [Phys. Rev. B \textbf{78}, 075435 (2008)] have found opening of band gaps at the Fermi level. This finding is in…

We investigate higher-order plasmons in graphene nanoribbons, and present how electronic edge states and wavefunction fine structure influence the graphene plasmons. Based on nearest-neighbor tight-binding calculations, we find that a…

Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…

Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…

In typical flat-band models, defined as nearest-neighbor tight-binding models, flat bands are usually pinned to the special energies, such as top or bottom of dispersive bands, or band-crossing points. In this paper, we propose a simple…

We present semiempirical tight binding calculations on thienylenevinylene oligomers up to the hexadecamer stage (n=16) and ab initio calculations based on the local density approximation up to n=8. The results correctly describe the…

frared reflectance spectroscopy at 4K in fields up to 31T. Both Schr\"odinger-like (K-point) and Dirac-like (H-point) Landau level transitions have been observed, and their magnetic field dispersion are analyzed by a newly-derived limiting…

The effect of the SiO$_2$ substrate on a graphene film is investigated using realistic but computationally convenient energy-optimized models of the substrate supporting a layer of graphene. The electronic bands are calculated using…

It is known that the near-field spectrum of the local density of states of the electromagnetic field above a SiC/air interface displays an intense narrow peak due to the presence of a surface polariton. It has been recently shown that this…

We obtained numerical and closed-form analytic expressions for finite-temperature plasmon dispersion relations for intrinsic graphene in the presence of a finite energy gap in the energy spectrum. The calculations were carried out using the…

First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…

The density of states and chemical potential as functions of temperature and filling degree of energy band were calculated. It was shown the peculiarity of concentration and temperature behavior of chemical potential is stipulated by Fermi…

We employ a tight-binding parametrization based on the Slater Koster model in order to fit the band structures of single-layer, bilayer and bulk black phosphorus obtained from first-principles calculations. We find that our model, which…

Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in…

Here we present a theoretical analysis (applicable to all twist angles of TBG) of band dispersion and density of states in TBG relating evolution of flat band and Van-Hove singularities with evolution of interlayer coupling in TBG. A simple…

We examine the influence of remote bands on the tendency toward exciton condensation in a system consisting of two parallel graphene layers with negligible interlayer tunneling. We find that the remote bands can play a crucial supporting…

We address a simple but fundamental issue arising in the study of graphene, as well as of other systems that have a crystalline structure with more than one atom per unit cell. For these systems, the choice of the tight-binding basis is not…

The coupling of geometrical and electronic properties is a promising venue to engineer conduction properties in graphene. Confinement added to strain allows for interplay of different transport mechanisms with potential device applications.…