Related papers: Interaction between single vacancies in graphene s…
We study the effect of sublattice symmetry breaking on the electronic, magnetic and transport properties of two dimensional graphene as well as zigzag terminated one and zero dimensional graphene nanostructures. The systems are described…
The wavefront dislocation is an important and ubiquitous phenomenon in wave fields. It is closely related to the phase singularity in a wave function. Some recent studies have verified that the wavefront dislocations in the local density of…
The pristine graphene is strongly diamagnetic. However, graphene with single carbon atom defects could exhibit paramagnetism with local magnetic moments ~ 1.5 per vacancy1-6. Theoretically, both the electrons and electrons of graphene…
In this paper, we investigated the effects of periodic external potentials on properties of charge carriers in graphene using both the first-principles method based on density functional theory (DFT) and a theoretical approach based on a…
This work is focused in the stability and magnetic properties of complex graphene multivacancy systems, studied by Density Functional Theory calculations. The removal of a sequence of carbon atoms -i.e. the complementary figure- leads to…
When Fe, which is a typical ferromagnet using d- or f-orbital states, is combined with 2D materials such as graphene, it offers many opportunities for spintronics. The origin of 2D magnetism is from magnetic insulating behaviors, which…
The so-called spin-orbit proximity effect experimentally realized in graphene (G) on several different heavy metal surfaces opens a new perspective to engineer the spin-orbit coupling (SOC) for new generation spintronics devices. Here, via…
It is shown, by DFT calculations, that the uniform functionalization of upper layer of graphite by hydrogen or fluorine does not change essentially its bonding energy with the underlying layers, whereas the functionalization by phenyl…
The induced-proximity effects of nearly commensurate lattice structure of a graphene layer on Ni(111) and Co(0001) substrates in the AC stacking configuration are addressed through an analytical tight-binding approach within the…
We use spin-density-functional theory (SDFT) ab initio calculations to theoretically explore the possibility of achieving useful gate control over exchange coupling between cobalt clusters placed on a graphene sheet. By applying an electric…
Defects in graphene, such as vacancies or adsorbents attaching themselves to carbons, may preferentially take positions on one of its two sublattices, thus breaking the global lattice symmetry. This leads to opening a gap in the electronic…
Among the different strategies used to induce the opening of a band gap in graphene, one common practice is through chemical doping. While a gap may me opened in this way, disorder-induced scattering is an unwanted side-effect that impacts…
In this communication we present together four distinct techniques for the study of electronic structure of solids : the tight-binding linear muffin-tin orbitals (TB-LMTO), the real space and augmented space recursions and the modified…
We examine the magnetic properties of the localized states induced by lattice vacancies in bilayer graphene with an unrestricted Hartree-Fock calculation. We show that with realistic values of the parameters and for experimentally…
In this work, we have studied the chemical and magnetic interactions of Fe_n; n <= 6, clusters with a divacancy site in a graphene sheet by ab-initio density functional calculations. Our results show significant chemical interactions…
We investigate magnetic and charge correlations in graphene by using the formulation of extended dynamical mean-field theory (E-DMFT) for two-sublattice systems. First, we map the average non-local interaction onto the effective static…
The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using…
The electron-phonon interaction in monolayer graphene is investigated by using density functional perturbation theory. The results indicate that the electron-phonon interaction strength is of comparable magnitude for all four in-plane…
Dirac electrons in clean graphene can mediate the interactions between two localized magnetic moments. The functional form of the RKKY interaction in pristine graphene is specified by two main features: (i) an atomic scale oscillatory part…
In this work we analyze the effects of the application of an external electric field in the formation of a local magnetic moment in silicene. By adding an impurity in a top site in the host lattice and computing the real and imaginary part…