Related papers: Structure stability and magnetism in graphene impu…
We characterize the transport properties of functionalized graphene nanoribbons using extensive first-principles calculations based on density functional theory (DFT) that encompass both monovalent and divalent ligands, hydrogenated defects…
Graphene has attracted a great interest in material science due to its novel electronic structrues. Recently, magnetism discovered in graphene based systems opens the possibility of their spintronics application. This paper provides a…
The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a…
The electronic structure, bonding and magnetism in graphene containing vacancies are studied using density-functional methods. The single-vacancy graphene ground state is spin polarized and structurally flat. The unpolarized state is non…
We study the electronic structure and magnetic properties of h-BN triangular clusters embedded in graphene supercells. We find that, depending on the sizes of the clusters and the graphene separation region between them, spin polarization…
Electron transport and quantum conductance through an armchair graphene and its oxidized graphene- containing form were investigated by the density functional theory (DFT) method and the implementation of the non-equilibrium Green function…
The discovery of two-dimensional (2D) magnets has opened up new possibilities for miniaturizing spintronic devices to the monolayer limit. 2D half-metals, capable of conducting fully spin-polarized currents when spin-orbit coupling is…
First-principles density functional calculations are performed in C-BN heterojunctions. It is shown that the magnetism of the edge states in zigzag shaped graphene strips and polarity effects in BN strips team up to give a spin asymmetric…
We present extensive first principles density functional theory (DFT) calculations dedicated to analyze the magnetic and electronic properties of small V$_{n}$ clusters (n=1,2,3,4,5,6) embedded in a Cu fcc matrix. We consider different…
Defect-induced magnetism in graphene has been predicted theoretically and observed experimentally. However, there are open questions about the origin of the magnetic behavior when substitutional impurities with $sp$ electrons are…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
Understanding the magnetic properties of graphenic nanostructures is instrumental in future spintronics applications. These magnetic properties are known to depend crucially on the presence of defects. Here we review our recent theoretical…
We investigate the electronic and magnetic properties of graphene channels ($2$--$4$~nm wide) embedded within fluorographene, focusing on two distinct interfaces: the fully fluorinated $\alpha$ interface and the half-fluorinated $\beta$…
Magnetic materials and nanostructures based on carbon offer unique opportunities for future technological applications such as spintronics. This article reviews graphene-derived systems in which magnetic correlations emerge as a result of…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
Void defect is a possible origin of ferromagnetic like feature of pure carbon material. Applying density functional theory to void defect induced graphene nano ribbon (GNR), a detailed relationship between multiple spin state and structure…
As a possible way of modifying the intrinsic properties of graphene we study the doping of graphene by embedded boron clusters with density functional theory. Cluster doping is technologically relevant as the cluster implantation technique…
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…
Recent experiments indicate room-temperature ferromagnetism in graphite-like materials. This paper offers multiple spin state analysis applied to asymmetric graphene molecule to find out mechanism of ferromagnetic nature. First principle…
The electronic and magnetic properties of varying width, oxygen-functionalized armchair graphene nanoribbons (AGNRs) are investigated using first-principles density functional theory (DFT). Our study shows that O-passivation results in a…