Related papers: Magnetism and structure at a vacancy in graphene
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…
A close study is made of the static structure factor for graphene in a magnetic field at integer filling factors nu, with focus on revealing possible signatures of "relativistic" quantum field theory in the low-energy physics of graphene.…
Graphite is a well-studied material with known electronic and optical properties. Graphene, on the other hand, which is just one layer of carbon atoms arranged in a hexagonal lattice, has been studied theoretically for quite some time but…
Defects in graphene are of crucial importance for its electronic and magnetic properties. Here impurity effects on the electronic structure of surrounding carbon atoms are considered and the distribution of the local densities of states…
The Peierl's tight-binding model, with the band Hamiltonian matrix, is used to calculate the magnetoelectronic structure of a monolayergraphite. There are many flat Landau levels and some oscillatory Landau levels. The low Landau-level…
Magneto-Raman scattering experiments from the surface of graphite reveal novel features associated to purely electronic excitations which are observed in addition to phonon-mediated resonances. Graphene-like and graphite domains are…
The paper discusses the influence of the external in-plane electric and magnetic field on the ground state spin phase diagram of selected monolayer graphene nanostructures. The calculations are performed for triangular graphene nanoflakes…
Graphone is a half-hydrogenated graphene. The structure of graphone is illustrated as trigonal adsorption of hydrogen atoms on graphene at first. However, we found the trigonal adsorption is unstable. We present an illustration in detail to…
We study electronic properties of graphene with finite concentration of vacancies or other resonant scatterers by a straightforward lattice Quantum Monte Carlo calculations. Taking into account realistic long-range Coulomb interaction we…
The newly synthesized two-dimensional polyaniline (C3N) is structurally similar to graphene, and has interesting electronic, magnetic, optical, and thermal properties. Motivated by the fact that point defects in graphene give rise to…
We derive the local density of states from itinerant and boundary states around transport barriers and edges in graphene and show that the itinerant states lead to mesoscale undulations that could be used to probe their scattering…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
Ground-state properties of a two-dimensional system of superconducting vortices in the presence of a periodic array of strong pinning centers are studied analytically and numerically. The ground states of the vortex system at different…
We give the results of density functional calculations for graphene with a widely varying fluorine adsorptions. We give a systematic analysis of the adsorption energies, lattice constants, bulk modulus, bandgap openings, and magnetic…
Lightly-doped rhombohedral multilayer graphene has recently emerged as one of the most promising material platforms for exploring electronic phases driven by strong Coulomb interactions and non-trivial band topology. This review highlights…
In this review, we provide an in-depth description of the physics of monolayer and bilayer graphene from a theorist's perspective. We discuss the physical properties of graphene in an external magnetic field, reflecting the chiral nature of…
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…
Two graphene monolayers that are oppositely charged and placed close to each other are considered. Taking into account valley and spin degeneracy of electrons we analyze the symmetry of the excitonic insulator states in such a system and…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…