相关论文: Vacancy induced magnetism in graphene and graphene…

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…

Vacancies in graphene lead to the appearance of localized electronic states with non-vanishing spin moments. Using a mean-field Hubbard model and an effective double-quantum dot description we investigate the influence of strain on…

Electronic and magnetic properties of a system of two charged vacancies in hexagonal shaped graphene quantum dots are investigated using a mean-field Hubbard model as a function of the Coulomb potential strength $\beta$ of the charge…

While defects are generally considered to be unavoidable in experiments, engineering them is also a way of manipulating the physical properties of materials. In this study, the role of periodically arranged single vacancy defects in…

Carbon-based magnetic structures promise significantly longer coherence times than traditional magnetic materials, which is of fundamental importance for spintronic applications. An elegant way of achieving carbon-based magnetic moments is…

We study the magnetic properties of nanometer-sized graphene structures with triangular and hexagonal shapes terminated by zig-zag edges. We discuss how the shape of the island, the imbalance in the number of atoms belonging to the two…

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 coherent electron transport along zigzag and metallic armchair graphene nanoribbons in the presence of one or two vacancies is investigated. Having in mind atomic scale tunability of the conductance fingerprints, the primary focus is on…

Atomic vacancies have a strong impact in the mechanical, electronic and magnetic properties of graphene-like materials. By artificially generating isolated vacancies on a graphite surface and measuring their local density of states on the…

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…

Magnetic properties of a single vacancy in graphene is a relevant and still unsolved problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while several calculations based on density…

In order to investigate the interaction between single vacancies in a graphene sheet, we have used spin-polarized density functional theory (DFT). Two distinct configurations were considered, either with the two vacancies located in the…

We have carried out ab initio electronic structure calculations on graphane (hydrogenated graphene) with single and double vacancy defects. Our analysis of the density of states reveal that such vacancies induce the mid gap states and…

Magnetic properties of a single vacancy in graphene is a relevant and still much discussed problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while calculations based on density…

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…

With quantum Monte Carlo methods, we investigate the consequences of placing a magnetic adatom adjacent to a vacancy in a graphene sheet. We find that instead of the adatom properties depending on the energy of the adatom orbital, as in a…

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz…

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…

In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…

Using first-principles density-functional theory, we study the electronic structure of multilayer graphene nanoribbons as a function of the ribbon width and the external electric field, applied perpendicular to the ribbon layers. We…