相关论文: Magnetic impurities in graphane with dehydrogenate…
In this study, we investigate the isolated magnetic interactions between two identical Fe atoms divacantly-substituted into graphene. Using density functional theory, we simulated the electronic and magnetic properties for a supercell of…
The spin filter capability of a (0,8) armchair graphene nanoribbon with Fe atoms at substitutional sites is investigated by density functional theory in combination with the non-equilibrium Greens function technique. For specific…
Using the tight-binding approximation and the nonequilibrium Green's function approach, we investigate the coherent spin-dependent transport in planar magnetic junctions consisting of two ferromagnetic (FM) electrodes separated by a…
In this study, we investigate the electronic and magnetic properties of graphane nanoribbons. We find that zigzag and armchair graphane nanoribbons with H-passivated edges are nonmagnetic semiconductors. While bare armchair ribbons are also…
Combining density-functional theory calculations and microscopic tight-binding models, we investigate theoretically the electronic and magnetic properties of individual substitutional transition-metal impurities (Mn and Fe) positioned in…
We address the electronic structure and magnetic properties of vacancies and voids both in graphene and graphene ribbons. Using a mean field Hubbard model, we study the appearance of magnetic textures associated to removing a single atom…
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 $\beta$…
Due to the weak spin-orbit interaction and the peculiar relativistic dispersion in graphene, there are exciting proposals to build spin qubits in graphene nanoribbons with armchair boundaries. However, the mutual interactions between…
We study the interaction between graphene and a single-molecule-magnet, [Fe4(L)2(dpm)6]. Focusing on the closest Iron ion in a hollow position with respect to the graphene sheet, we derive a channel selective tunneling Hamiltonian, that…
Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical…
We use quantum Monte Carlo method to study the indirect coupling between two magnetic impurities on the zigzag edge of graphene ribbon, with respect to the chemical potential $\mu$. We find that the spin-spin correlation between two adatoms…
We show how hydrogenation of graphene nanoribbons at small concentrations can open new venues towards carbon-based spintronics applications regardless of any especific edge termination or passivation of the nanoribbons. Density functional…
The magnetic structures and interedge magnetic couplings of Fe, Co and Ni transition-metal terminated graphene nanoribbons with zigzag (ZGNR) and armchair (AGNR) edges are studied by first-principles calculations. Fe-ZGNR is found to show…
In this work, we have studied the chemical and magnetic interactions of Fe$_n$ ; n=1-6 clusters with vacancy defects (monovacancy to correlated vacancies with six missing C atoms) in a graphene sheet by ab-initio density functional…
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…
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…
Zigzag graphene nanoribbons patterned on graphane are studied using spin-polarized ab initio calculations. We found that the electronic and magnetic properties of the graphene/graphane superlattice strongly depends on the degree of…
We have studied zigzag and armchair graphene nano ribbons (GNRs), described by the Hubbard Hamiltonian using quantum many body configuration interaction methods. Due to finite termination, we find that the bipartite nature of the graphene…
The low-energy spectrum of graphene nanoribbons with armchair edges (armchair nanoribbons) is described as the superposition of two non-equivalent Dirac points of graphene. In spite of the lack of well-separated two valley structures, the…
We theoretically investigate the impurity levels and exchange interaction between magnetic impurities in graphene driven by an off-resonant circularly polarized light field. Our analysis captures the non-perturbative effects resulting from…