Related papers: Tight-binding approach to penta-graphene
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…
We develop the tight-binding model to study electronic and optical properties of graphane. The strong sp3 chemical bondings among the carbon and hydrogen atoms induce a special band structure and thus lead to the rich optical excitations.…
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…
Artificial graphene consisting of honeycomb lattices other than the atomic layer of carbon has been shown to exhibit electronic properties similar to real graphene. Here, we reverse the argument to show that transport properties of real…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
We theoretically study the optical conductivity of the tightbinding model which has two types of the hopping integrals arranged in the Fibonacci sequence. Due to the lack of the translational symmetry, many peak structures appear in the…
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…
In the limit of low adatom concentration, we obtain exact analytic expressions for the local and total density of states (LDOS, TDOS) for a tight-binding model of adatoms on graphene. The model is not limited to nearest-neighbor hopping but…
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…
Using the strong coupling diagram technique equations are derived for hole Green's functions of the three-band Hubbard model, which describes Cu-O planes of high-$T_c$ cuprates. The equations are self-consistently solved in the…
Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…
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…
We present a trajectory-resolved framework for charge transport in graphene and related two-dimensional carbon systems beyond the ideal ballistic and fully coherent limits. Transport is described by kinetic Monte Carlo hopping on a…
We study the mean-field broken symmetry phases of charge neutral multilayer rhombohedral graphene within tight-binding approximations including self-consistent extended Hubbard interactions. We used on-site and inter-site Hubbard…
We present studies of an effective model which is a simple generalization of the standard model of a local pair superconductor with on-site pairing (i.e., the model of hard core bosons on a lattice) to the case of finite pair binding…
We revise the tight binding approach to strained or curved graphene in the presence of external probes such as Photoemission or Scanning Tunneling Microscopy experiments. We show that extra terms arise in the continuum limit of the tight…
In this work, results are presented of Hybrid-Monte-Carlo simulations of the tight-binding Hamiltonian of graphene, coupled to an instantaneous long-range two-body potential which is modeled by a Hubbard-Stratonovich auxiliary field. We…
In this second of three articles on the optical absorption of electrons in a half-filled Peierls-distorted chain we present exact results for strongly correlated tight-binding electrons. In the limit of a strong on-site interaction $U$ we…
This study examines electrostatic screening effects in graphene using tight binding calculations based on the Binding energy and Bond Charge model and a modified version of it. The results indicate that the modified BBC potential decays in…
An empirical $s_cp^3_a$ tight-binding (TB) model is applied to the investigation of electronic states in semiconductor quantum dots. A basis set of three $p$-orbitals at the anions and one $s$-orbital at the cations is chosen. Matrix…