Related papers: Tight binding parameters for graphene
We will discuss a one-dimensional approximation for the problem of wave propagation in networks of thin fibers. The main objective here is to describe the boundary (gluing) conditions at branching points of the limiting one-dimensional…
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…
Motivated by experiments confirming that the optical transparency of graphene is defined through the fine structure constant and that it could be fully explained within the relativistic Dirac fermions in 2D picture, in this article we…
We compute the optical conductivity of graphene beyond the usual Dirac cone approximation, giving results that are valid in the visible region of the conductivity spectrum. The effect of next nearest neighbor hoping is also discussed. Using…
Graphene research is currently one of the largest fields in condensed matter. Due to its unusual electronic spectrum with Dirac-like quasiparticles, and the fact that it is a unique example of a metallic membrane, graphene has properties…
We review the electronic properties of bilayer graphene, beginning with a description of the tight-binding model of bilayer graphene and the derivation of the effective Hamiltonian describing massive chiral quasiparticles in two parabolic…
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…
We consider a discrete model of a graphene sheet with atomic interactions governed by a harmonic approximation of the 2nd-generation Brenner potential that depends on bond lengths, bond angles, and two types of dihedral angles. A continuum…
In this article, we investigate the temperature and chemical potential dependence of the optical conductivity of graphene, within a field theoretical representation in the continuum approximation, arising from an underlying tight-binding…
A simple model based on the divide and conquer rule and tight-binding (TB) approximation is employed for studying the role of finite size effect on the electronic properties of elongated graphene nanoribbon (GNR) heterojunctions. In our…
Adsorbates on graphene can create resonances that lead to efficient electron scattering and strongly affect the electronic conductivity. Therefore a proper description of these resonances is important to get a good insight of their effect…
The various thermodynamic functions dependence on degree of energy band occupation and temperature was studied. The one-band tight binding approximation for the electron energy spectrum was used. The Fermi energy, density of states,…
Taking into account the constraints imposed by the lattice symmetry, the phonon dispersion is calculated for graphene with interactions between the first and second nearest neighbors in the framework of the Born-von Karman model. Analytical…
Raman spectroscopy of graphene is reviewed from a theoretical perspective. After an introduction of the building blocks (electronic band structure, phonon dispersion, electron-phonon interaction, electron-light coupling), Raman intensities…
Plasmon excitations in free-standing graphene and graphene/hexagonal boron nitride (hBN) heterostructure are studied using linear-response time-dependent density functional theory within the random phase approximation. Within a single…
The nucleation of graphene on Ni surface, as well as on the step, is studied using a tight binding method of SCC-DFTB. The result demonstrates that the fcc configuration has the lowest total energy and thus is the most stable one compared…
In this study, we present an effective tight-binding model for an accurate description of the lowest energy quadruplet of conduction band in a ferromagnetic CrX$_3$ monolayer, tuned to the complementary \textit{ab initio} density functional…
We present infrared spectra (0.1-1 eV) of electrostatically gated bilayer graphene as a function of doping and compare it with tight binding calculations. All major spectral features corresponding to the expected interband transitions are…
On the basis of the Su-Schrieffer-Heeger-H\"uckel-type Hamiltonian, we consider the tight-binding eigenvalue problem for a sequence of pyrene molecules forming a narrow $(2m,m)$ graphene nanoribbon. Specific features of the corresponding…
The theory of optical effects in hydrogenated graphene (graphane) in terahertz and infrared range is developed, including the analysis of complex conductivity, reflection coefficient for graphane on a substrate and dispersion of surface…