Related papers: Computational Strategy for Graphene: Insight from …
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…
The nonlinear optical and optoelectronic properties of graphene with the emphasis on the processes of harmonic generation, frequency mixing, photon drag and photogalvanic effects as well as generation of photocurrents due to coherent…
Graphene has a multitude of striking properties that make it an exceedingly attractive material for various applications, many of which will emerge over the next decade. However, one of the most promising applications lie in exploiting its…
Although iron-based single atom catalysts are regarded as a promising alternative to precious metal catalysts, their precise electronic structures during catalysis still pose challenges for computational descriptions. A particularly urgent…
We introduce the idea that the electronic band structure of a charge density wave system may mimic the electronic structure of graphene. In that case a class of materials quite different from graphene might be opened up to exploit…
Opto-electronic devices utilizing graphene have already demonstrated unique capabilities, which are much more difficult to realize with conventional technologies. However, the requirements in terms of material quality and uniformity are…
The supercell approach enables us to treat the electronic structure of defective crystals, but the calculated energy bands are too complicated to understand or to compare with angle-resolved photoemission spectra because of inevitable zone…
Embedding materials in optical cavities has emerged as a strategy for tuning material properties. Accurate simulations of electrons in materials interacting with quantum photon fluctuations of a cavity are crucial for understanding and…
The exchange interaction is investigated theoretically for electrons confined to a 2-D sample placed in a linearly varying magnetic field perpendicular to the plane. Unusual and interesting behavior is predicted: starting from zero, as one…
Monolayer graphene at neutrality in the quantum Hall regime has many competing ground states with various types of ordering. The outcome of this competition is modified by the presence of the sample boundaries. In this paper we use a…
The multi-configuration Dirac-Hartree-Fock method was employed to calculate the total and excitation energies, oscillator strengths and hyperfine structure constants for low-lying levels of Sm I. In the first-order perturbation…
We review the electronic properties of bilayer graphene, beginning with a description of the tight-binding model of bilayer graphene and the derivation of the effective Hamiltonian describing massive chiral quasiparticles in two parabolic…
Motivated by recent experimental studies on single molecular magnets grafted on graphene and single walled carbon nanotubes, we investigate the structural, electronic, and magnetic properties of an iron based magnetic molecule grafted on a…
The present work discusses theoretical models which address the effects of electron--electron interactions and disorder in graphene planes. The starting point for the study is a simple tight-binding model for the electronic structure…
We have studied the effect of dynamical correlations on the electronic structure of single Co adatoms on graphene monolayers with a recently developed novel method for nanoscopic materials that combines density functional calculations with…
We investigate the electromechanical response of doubly clamped graphene nanoribbons to a transverse gate voltage. An analytical model is developed to predict the field-induced deformation of graphene nanoribbons as a function of field…
Graphene - a monolayer of carbon atoms densely packed into a hexagonal lattice - has one of the strongest possible atomic bonds and can be viewed as a robust atomic-scale scaffold, to which other chemical species can be attached without…
We systematically investigate the emergence of electron crystal phases in rhombohedral multilayer graphene using comprehensive self-consistent Hartree Fock calculations combined with \textit{ab initio} tight binding model. As the carrier…
A review work is done for electronic and optical properties of graphene nanoribbons in magnetic, electric, composite, and modulated fields. Effects due to the lateral confinement, curvature, stacking, non-uniform subsystems and hybrid…
In the Graph Reconstruction (GR) problem, the goal is to recover a hidden graph by utilizing some oracle that provides limited access to the structure of the graph. The interest is in characterizing how strong different oracles are when the…