Related papers: The missing atom as a source of carbon magnetism
Vacancies in graphene have been proposed to give rise to $\pi$-like magnetism in carbon materials, a conjecture which has been supported by recent experimental evidence. A key element in this "vacancy magnetism" is the formation of magnetic…
It has been found that periodically closely spaced vacancies on a graphite sheet cause a significant rearrange-ment of its electronic spectrum: metallic waveguides with a high density of states near the Fermi level are formed along the…
The observation of intrinsic magnetic order in graphene and graphene-based materials relies on the formation of magnetic moments and a sufficiently strong mutual interaction. Vacancies are arguably considered the primary source of magnetic…
Carbon atom vacancies in graphene give rise to a local magnetic moment of $\sigma+\pi$ origin, whose magnitude is yet uncertain and debated. Partial quenching of $\pi$ magnetism has been ubiquitously reported in periodic $first-principles$…
It will be shown that a negatively charged carbon atom in a graphite sheet has an electron structure that is unusual in carbons, viz. the lone pair of electrons. This atom, similarly to the positively charged ones, is no longer able to…
Using first-principles plane wave calculations we predict that electronic and magnetic properties of graphene nanoribbons can be affected by defect-induced itinerant states. The band gaps of armchair nanoribbons can be modified by hydrogen…
First-principles calculations of the effect of carbon coverage on the atomic, electronic and magnetic structure of nickel and iron substrates demonstrate insignificant changes in the interatomic distances and magnetic moments on the atoms…
We study the changes in the electronic structure induced by lattice defects in graphene planes. In many cases, lattice distortions give rise to localized states at the Fermi level. Electron-electron interactions lead to the existence of…
Vacancy-induced magnetization of a graphene layer is investigated by means of a first principle DFT method. Calculations of the formation energy and the magnetization by creating the different number of vacancies in a supercell show that a…
Isolated hydrogen atoms absorbed on graphene are predicted to induce magnetic moments. Here we demonstrate that the adsorption of a single hydrogen atom on graphene induces a magnetic moment characterized by a ~20 meV spin-split state at…
We investigate the interactions between two identical magnetic impurities substituted into a graphene superlattice. Using a first-principles approach, we calculate the electronic and magnetic properties for transition-metal substituted…
The interaction between two different materials can present novel phenomena that are quite different from the physical properties observed when each material stands alone. Strong electronic correlations, such as magnetism and…
We employ the Green's function technique to investigate the vacancy-induced quasi-localized magnetic moment formation in mono-layer graphene starting with the Dirac Hamiltonian, which focuses on the {\pi}- orbitals only, involving the…
We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multi-reference,…
One intriguing finding in graphene is the vacancy-induced magnetism that highlights the interesting interaction between local magnetic moments and conduction electrons. Within density functional theory, the current understanding of the…
The presence of defects can introduce important changes in the electronic structure of graphene, leading to phenomena such as C magnetism. In addition, vacancies are reactive and permit the incorporation of dopants. This paper discusses the…
The magnetic properties of disordered graphene and irradiated graphite are systematically studied using a combination of mean-field Hubbard model and first-principles calculations. By considering large-scale disordered models of graphene, I…
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 study the magnetic properties in the vicinity of a single carbon defect in a monolayer of graphene. We include the unbound $\sigma$ orbital and the vacancy induced bound $\pi$ state in an effective two-orbital single impurity model. The…
We provide a thorough study of a carbon divacancy, a fundamental but almost unexplored point defect in graphene. Low temperature scanning tunneling microscopy (STM) imaging of irradiated graphene on different substrates enabled us to…