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We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
Using a density functional theory based electronic structure method and semi-local density approximation, we study the interplay of geometric confinement, magnetism and external electric fields on the electronic structure and the resulting…
Strain-induced pseudo magnetic fields offer the possibility of realizing zero magnetic field Quantum Hall effect in graphene, possibly up to room temperature, representing a promising avenue for lossless charge transport applications.…
Generation of high harmonics in a monolayer graphene initiated by strong coherent radiation field, taking into account electron-electron Coulomb interaction is investigated. A microscopic theory describing the nonlinear optical response of…
We report the electronic properties of two-dimensional systems made of graphene nanoribbons which are patterned with ad-atoms in two separated regions. Due to the extra electronic confinement induced by the presence of the impurities, we…
We present a computational study of the two-phonon Raman spectra of silicene and graphene within a density-functional non-orthogonal tight-binding model. Due to the presence of linear bands close to the Fermi energy in the electronic…
We present a theoretical study on narrow armchair graphene nanoribbons (AGNRs) with hydroxyl functionalized edges. Although this kind of passivation strongly affects the structure of the ribbon, a high degree of edge functionalization…
We present a comprehensive investigation of lattice dynamics in the double-helix antiferromagnet FeP by means of high-resolution time-of-flight neutron spectroscopy and ab-initio calculations. Phonons can hybridize with the magnetic…
We study the optical conductivity of a doped graphene when a sublattice symmetry breaking is occurred in the presence of the electron-phonon interaction. Our study is based on the Kubo formula that is established upon the retarded…
Collective excitations of coupled electron-phonon systems are calculated for both monolayer and bilayer graphene, taking into account the non-perturbative Coulomb coupling between electronic excitations in graphene and the substrate…
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been…
The coupling of electrons and phonons is governed wisely by the symmetry properties of the crystal structures. In particular, for two-dimensional (2D) systems, it has been suggested that the electrons do not couple to phonons with pure…
We report the fabrication of one-dimensional (1D) ferromagnetic edge contacts to two-dimensional (2D) graphene/h-BN heterostructures. While aiming to study spin injection/detection with 1D edge contacts, a spurious magnetoresistance signal…
Significant excitonic effects were observed in graphene by measuring its optical conductivity in a broad spectral range including the two-dimensional {\pi}-band saddle-point singularities in the electronic structure. The strong…
The remarkable electrical, optical and mechanical properties of graphene make it a desirable material for electronics, optoelectronics and quantum applications. A fundamental understanding of the electrical conductivity of graphene across a…
An acoustic plasmonic mode in a graphene-dielectric-metal heterostructure has recently been spotlighted as a superior platform for strong light-matter interaction. It originates from the coupling of graphene plasmon with its mirror image…
By means of an envelope function analysis, we perform a numerical investigation of the conductance behavior of a graphene structure consisting of two regions (dots) connected to the entrance and exit leads through constrictions and…
We provide a theoretical model that describes the dielectric coupling of a 2D layer of graphene, represented by a polarization function in the Random Phase Approximation, and a semi-infinite 3D substrate, represented by a surface response…
The tight-binding model is closely associated with the modified layer-based random-phase approximation to thoroughly investigate the electron-electron interactions in sliding bilayer graphene. The Coulomb interactions and intralayer and…
Correlated mobility fluctuations are considered in the physics-based carrier number fluctuation deltaN low-frequency noise (LFN) compact model of single-layer graphene field effect transistors (GFET) in the present study. Trapped charge…