Related papers: Density functional theory based study of graphene …
We explore the electronic ground states of Bernal-stacked multilayer graphenes using the Hartree-Fock mean-field approximation and the full-parameter band model. We find that the electron-electron interaction tends to open a band gap in…
The effect of various dielectrics on charge mobility in single layer graphene is investigated. By calculating the remote optical phonon scattering arising from the polar substrates, and combining it with their effect on Coulombic impurity…
We probe the local inhomogeneities of the electronic properties of graphene at the nanoscale using scanning probe microscopy techniques. First, we focus on the study of the electronic inhomogeneities caused by the graphene-substrate…
A theoretical framework, which is under the first-principles calculations, is developed to fully explore the dramatic changes of essential properties due to the silicon-atom chemical modifications on monolayer graphenes. For the…
While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane, is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory.…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
We have investigated the electronic structure of charged bilayer and trilayer phoshporene using first-principles, density-functional-theory calculations. We find that the effective dielectric constant for an external electric field applied…
The electronic energy gap and total dipole moment of chemically functionalized hexagonal and triangular graphene quantum dots are investigated by the density functional theory. It has been found that the energy gap can be efficiently tuned…
Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on different substrates which turned out to exhibit versatile…
We present a detailed study of the electronic and spin-orbit properties of single and bilayer graphene in proximity to the topological insulator Bi$_2$Se$_3$. Our approach is based on first-principles calculations, combined with symmetry…
Epitaxial graphene on SiC possesses, quite remarkably, an electron spectrum similar to that of freestanding samples. Yet, the coupling to the substrate, albeit small, affects the quasiparticle properties. Combining \emph{ab initio}…
We present a phenomenological theory of the low energy moir\'e minibands of Dirac electrons in graphene placed on an almost commensurate hexagonal underlay with a unit cell pproximately three times larger than that of graphene.A slight…
In the last few years, the fascinating properties of graphene have been thoroughly investigated. The existence of Dirac cones is the most important characteristic of the electronic band-structure of graphene. In this theoretical paper,…
Stacking two graphene layers twisted by the 'magic angle' $\theta \approx 1.1^\circ$ generates flat energy bands, which in turn catalyzes various strongly correlated phenomena depending on filling and sample details. At charge neutrality,…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…
We investigate the conductivity of doped graphene in the semiclassical Boltzmann limit, as well as the conductivity minimum within the self-consistent transport theory. Using the hard-disk model for a two-dimensional distribution of…
Within the framework of the density functional theory, we calculate the electronic structure of $\alpha$-(BEDT-TTF)$_2$I$_3$ at 8K and room temperature at ambient pressure and with uniaxial strain along the $a$- and $b$-axes. We confirm the…
The electrical conductivity of suspended graphene has recently been measured for the first time, and found to behave as \sigma ~ \sqrt{|n|} as expected for Dirac quasiparticles at large carrier density. The charge inhomogeneity is strongly…
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…
Coal-derived graphene-like material and its addition to FCC copper are investigated using ab initio plane wave density functional theory (DFT). We explore ring disorder in the sp2 carbon, and functional impurities such as oxides (-O), and…