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Magnetic properties of graphenic carbon nanostructures, relevant for future spintronic applications, depend crucially on doping and on the presence of defects. In this paper we study the magnetism of the recently detected substitutional Ni…
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…
In this work, the electronic properties of phosphorene nanoribbons with different width and edge configurations are studied by using density functional theory. It is found that the armchair phosphorene nanoribbons are semiconducting while…
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…
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…
The Cr2Ge2Te6 (CGT) compound is an intrinsic ferromagnetic material with a van der Waals layered structure that shows great promise in spintronics applications. In this work, we investigated the edge effect in the formation of CGT…
We theoretically study magnetic ground states of doped zigzag graphene nanoribbons and the emergence of topological domain walls. Using the Hartree-Fock mean-field approach and an effective continuum model, we demonstrated that the carrier…
The simple Hubbard Hamiltonian with the mean field approximation is used to know about the energy bands and spin susceptibilities of zigzag graphene nanoribbons. Depending on the electron doping, antiferromagnetic or ferromagnetic…
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…
A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite rectangular graphene nanoribbons is presented. We identify the bisanthrene isomer of the C28H14 molecule to be the smallest…
Graphene on a substrate will suffer an inversion-symmetry-breaking (ISB) lattice potential. Taking electron-electron interaction into account, we study in this paper the possibility of half-metallicity and noncollinear (NC) magnetic phase…
We predict intrinsic half-metallicity in armchair boron nitride nanoribbons (ABNNRs) via edge fluorination. The stability, electronic and magnetic properties of bare and edge fluorinated ABNNRs have been systematically analyzed by means of…
Armchair graphene nanoribbons, when forming a superlattice, can be classified in different topological phases, with or without edge states. By means of tight-binding and classical molecular dynamics (MD) simulations, we studied the…
The generalized Bloch theorem was applied to calculate the spin stiffness and to consider its tendencies when introducing the doping in zigzag graphene nanoribbons. To reach the intentions, two different flat spin spiral formations were…
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…
In the presence of the Hubbard interaction, graphene zigzag nanoribbons have spontaneous edge magnetism with anti-parallel configuration, whose amplitude can be tuned by a transversal electric field. As the electric field increases or…
We study in this paper the edge polarizations and their consequences for a biased Bernal stacked bilayer graphene nanoribbon with zigzag termination. The magnetic states are classified according to the interlayer and intralayer couplings…
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are…
Hydrogenated graphene, graphane, is studied on oxygen-terminated silicon dioxide substrate using ab initio calculations. A structure with hydrogenation only on one side of the graphene layer is found stable and its hydrogen configurations…
The edge reconstruction of zigzag graphene nanoribbons to a stable line of alternatively fused seven and five membered rings with hydrogen passivation has been studied within density functional theory with both localized and extended basis…