Related papers: Computational Strategy for Graphene: Insight from …
We theoretically investigate the effects of Coulomb interaction, at the level of unscreened Hartree-Fock approximation, on third harmonic generation of undoped graphene in an equation of motion framework. The unperturbed electronic states…
Highly energetic ions traversing a two-dimensional material such as graphene produce strong electronic excitations. Electrons excited to energy states above the work function can give rise to secondary electron emission, reducing the amount…
Electron-electron interactions seem to play a surprisingly small role in the description of the integer quantum Hall effect, considering that for just slightly different filling factors the interactions are of utmost importance causing the…
A density-functional approach on the hexagonal graphene lattice is developed using an exact numerical solution to the Hubbard model as the reference system. Both nearest-neighbour and up to third nearest-neighbour hoppings are considered…
We consider circular and elliptic quantum dots with parabolic external confinement, containing 0 - 22 electrons and with values of r_s in the range 0 < r_s < 3. We perform restricted and unrestricted Hartree-Fock calculations, and further…
We present a simple torsional potential for graphene to accurately describe its out-of-plane deformations. The parameters of the potential are derived through appropriate fitting with suitable DFT calculations regarding the deformation…
Using a scanning electron microscope, we observed a reproducible, discrete distribution of secondary electron intensity stemming from an atomically thick graphene film on a thick insulating substrate. The discrete distribution made it…
We present an ab-initio study of electron mobility and electron-phonon coupling in chemically modified graphene, considering fluorinated and hydrogenated graphene at different percentage coverage. Hexagonal Boron Carbon Nitrogen (h-BCN) is…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
Rhombohedral graphene systems with different number of layers feature an abundance of correlated phases and superconducting states in experimental measurements with different doping and displacement fields. Some of the superconducting…
Various types of topological defects in graphene are considered in the framework of the continuum model for long-wavelength electronic excitations, which is based on the Dirac--Weyl equation. The condition for the electronic wave function…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, 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…
The behaviour of a Dirac electron in graphene, under magnetic fields which are orthogonal to the layer, is studied. The initial problem is reduced to an equivalent one, where two one-dimensional Schr\"{o}dinger Hamiltonians $H^{\pm}$ are…
The significant halogenation effects on the essential properties of graphene are investigated by the first-principles method. The geometric structures, electronic properties, and magnetic configurations are greatly diversified under the…
We have investigated a new feature of impurity cyclotron resonances common to various localized potentials of graphene. A localized potential can interact with a magnetic field in an unexpected way in graphene. It can lead to formation of…
Optical computing has recently attracted a great deal of interest as it offers the ability to process data in a parallel manner. In this report, an optical computing system based on a metamaterial structure made of graphene is designed and…
Graphene, the 2D form of carbon, has excellent mechanical, electrical and thermal properties and a variety of potential applications including NEMS, protective coatings, transparent electrodes in display devices and biological applications.…
The dramatic changes in electronic and magnetic properties are investigated using the first-principles calculations for (Cl, Br, I, At)-adsorbed graphene nanoribbons. The rich and unique features are clearly revealed in the adatom-dominated…