Related papers: Tight binding parameters for graphene
A universal set of third--nearest neighbour tight--binding (TB) parameters is presented for calculation of the quasiparticle (QP) dispersion of $N$ stacked $sp^2$ graphene layers ($N=1... \infty$) with $AB$ stacking sequence. The QP bands…
In this paper we investigate the influence of the next-nearest-neighbor coupling of tight-binding model of graphene on the spectrum of plasmon excitations. The nearest-neighbor tight-binding model was previously used to calculate plasmon…
We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…
The ab initio band structure of 2D graphene sheet is well reproduced by the third nearest neighbor tight binding model proposed by Reich et al [Phys. Rev. B 66, 035412]. For ribbon structures, the existing sets of tight binding parameters…
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…
Accurate modeling of the pi-bands of armchair graphene nanoribbons (AGNRs) requires correctly reproducing asymmetries in the bulk graphene bands as well as providing a realistic model for hydrogen passivation of the edge atoms. The commonly…
We propose an alternative analytical expression for the density of states of a clean graphene in the nearest-neighbor approximation. In contrast to the previously known expression, it can be written as a single formula valid for the whole…
The electronic properties of graphene are influenced by both geometric confinement and strain. We study the electronic structure of in-plane bent graphene nanoribbons, systems where confinement and strain are combined. To understand its…
A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…
A computational method is developed whereby the reflectivity of low-energy electrons from a surface can be obtained from a first-principles solution of the electronic structure of the system. The method is applied to multilayer graphene.…
The bands of graphite are extremely sensitive to topological defects which modify the electronic structure. In this paper we found non-dispersive flat bands no farther than 10 meV of the Fermi energy in slightly twisted bilayer graphene as…
In our previous paper (Phys. Rev. B {\bf 89}, 165430 (2014)) we have found that in graphene, in distinction to the four occupied bands, which can be described by the simple tight-binding model (TBM) with four atomic orbitals per atom, the…
We derive an {\em ab initio} $\pi$-band tight-binding model for $AB$ stacked bilayer graphene based on maximally localized Wannier wave functions (MLWFs) centered on the carbon sites, finding that both intralayer and interlayer hopping is…
We present the symmetry labelling of all electron bands in graphene obtained by combining numerical band calculations and analytical analysis based on group theory. The latter was performed both in the framework of the (nearly) free…
We compare the classification of the electron bands in graphene, obtained by group theory algebra in the framework of tight-binding model (TBM), with that calculated in the density-functional theory (DFT) framework. Identification in the…
We consider the tight-binding approximation for the description of energy bands of graphene, together with the standard Boltzmann's transport equation and constant relaxation time, an expression for the conductivity was obtained. We…
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…
We present an analytical description of pi electrons of a finite size bilayer graphene within a framework of the tight-binding model. The bilayered structures considered here are characterized by a rectangular geometry and have a finite…
We introduce a minimum tight-binding model with only three parameters extracted from graphene and untwisted bilayer graphene. This model reproduces quantitatively the electronic structure of not only these two systems and bulk graphite near…
It is shown that the nearest neighbor coupling between the carbon atoms is not enough to reproduce the phonon spectrum as observed in graphene, the second neighbor force constant is essential. For completeness we have rederived the phonon…