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The optical excitations of elongated graphene nanoflakes of finite length are investigated theoretically through quantum chemistry semi-empirical approaches. The spectra and the resulting dipole fields are analyzed, accounting in full…
The effects of edge covalent functionalization on the structural, electronic and optical properties of elongated armchair graphene nanoflakes (AGNFs) are analyzed in detail for a wide range of terminations, within the ramework of…
We present an alternative methodology for calculating the quasi-particle energy, energy loss, and optical spectra of a molecule deposited on graphene or a metallic substrate. To test the accuracy of the method it is first applied to the…
In general, there are two major factors affecting bandgaps in nanostructures: (i) the enhanced electron-electron interactions due to confinement and (ii) the modified self-energy of electrons due to the dielectric screening. While recent…
We study the energy of quasi-particles in graphene within the Hartree-Fock approximation. The quasi-particles are confined via an inhomogeneous magnetic field and interact via the Coulomb potential. We show that the associated functional…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
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…
The occurrence of superconducting and insulating phases is well-established in twisted graphene bilayers, and they have also been reported in other arrangements of graphene layers. We investigate three such arrangements: untwisted AB…
We report a theoretical study of the many-body effects of electron-electron interaction on the ground-state and spectral properties of double-layer graphene. Using a projector-based renormalization method we show that if a finite voltage…
The optical response and the ground state of graphene and graphene-like systems are determined self-consistently. Deriving equations of motion for the basic variables, graphene Bloch equations are introduced and combined with a variational…
We study the effects of polarizable substrates such as SiO2 and SiC on the carrier dynamics in graphene. We find that the quasiparticle spectrum acquires a finite broadening due to the long-range interaction with the polar modes at the…
Recent optical conductivity experiments of doped graphene in the infrared regime reveal a strong background in the energy region between the intra and interband transitions difficult to explain within conventional pictures. We propose a…
The exciton Wannier equation for graphene is solved for different background dielectric constants. It is shown that freestanding graphene features strong Coulomb effects with a very large exciton binding energy exceeding $3\,$eV. A…
We present calculations of the quasiparticle energies and band gaps of graphene nanoribbons (GNRs) carried out using a first-principles many-electron Green's function approach within the GW approximation. Because of the quasi-one-dimension…
The effects of Coulomb interactions on the electronic properties of bilayer graphene nanoribbons (BGNs) covered by a gate electrode are studied theoretically. The electron density distribution and the potential profile are calculated…
The disclosure of basic nonlinear optical properties of graphene-like nanostructures with correlated electron-hole nonlinear dynamics over a wide range of frequencies and pump field intensities is of great importance for both graphene…
Using first-principles density-functional theory, we study the electronic structure of multilayer graphene nanoribbons as a function of the ribbon width and the external electric field, applied perpendicular to the ribbon layers. We…
First-principles calculations of the effect of carbon coverage on the atomic, electronic and magnetic structure of nickel and iron substrates demonstrate insignificant changes in the interatomic distances and magnetic moments on the atoms…
The influence of a topological defect in graphene on the ground state of electronic quasiparticle excitations is studied in the framework of the long-wavelength continuum model originating in the tight-binding approximation for the nearest…
Using atomistic simulations we investigate the morphological properties of graphene deposited on top of a nanostructured substrate. Sinusoidally corrugated surfaces, steps, elongated trenches, one dimensional and cubic barriers, spherical…