Related papers: Asymmetric graphene model applied to graphite-like…
Electronic structure and magnetic interactions of a Tb adatom on graphene are investigated from first principles using combination of density functional theory and multiconfigurational quantum chemistry techniques including spin-orbit…
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 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…
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…
We propose a unique way to control both bandgap and the magnetic properties of nanoscale graphene, which might prove highly beneficial for application in nanoelectronic and spintronic devices. We have shown that chemical doping by nitrogen…
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…
Two types of graphene nanoribbons: (a) potassium-split graphene nanoribbons (GNRs), and (b) oxidative unzipped and chemically converted graphene nanoribbons (CCGNRs) were investigated for their magnetic properties using the combination of…
We investigate the effects of randomly distributed atomic defects on the magnetic properties of graphene nanoribbons with zigzag edges using an extended mean-field Hubbard model. For a balanced defect distribution among the sublattices of…
Twisted double- and mono-bilayer graphene are graphene-based moir\'e materials hosting strongly correlated fermions in a gate-tunable conduction band with a topologically non-trivial character. Using unbiased exact diagonalization…
Towards spin selective electronics made of three coordinated carbon atoms, here we computationally propose robust and reversibly bias driven evolution of pristine undoped graphene nano-ribbons(GNR) into ferromagnetic-semiconductor, metal or…
Motivated by recent experimental breakthroughs, we propose a strategy to design two-dimensional spin lattices with competing interactions that lead to non-trivial emergent quantum states. We consider $S=1/2$ nanographenes with $C_3$…
Vibrational properties of graphene nanoribbons are examined with density functional based tight-binding method and non-resonant bond polarization theory. We show that the recently discovered reconstructed zigzag edge can be identified from…
The influence of a topological defect in graphene on the ground state of electronic quasiparticle excitations is studied in the framework of the long-wavelength continuum model originating in the tight-binding approximation for the nearest…
Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the self-scrolling process of two nanoribbons interacting with a…
We present a x-ray dichroism study of graphite surfaces that addresses the origin and magnitude of ferromagnetism in metal-free carbon. We find that, in addition to carbon $\pi$ states, also hydrogen-mediated electronic states exhibit a net…
Carbon (C) doped hexagonal boron nitride (hBN) has been experimentally reported to be ferromagnetic at room temperature. Substitution by C in hBN has been also reported to form islands of graphene. In this work we derive a mechanistic…
The unique ultra-relativistic, massless, nature of electron states in two-dimensional extended graphene sheets, brought about by the honeycomb lattice arrangement of carbon atoms in two-dimensions, provides ingress to explorations of…
Density-functional tight-binding and classical molecular dynamics simulations are used to investigate the structural deformations and melting of planar carbon nano-clusters $C_{N}$ with N=2-55. The minimum energy configurations for…
Graphene nanoribbons (GNRs), low-dimensional platforms for carbon-based electronics, show the promising perspective to also incorporate spin polarization in their conjugated electron system. However, magnetism in GNRs is generally…
We present density functional theory calculations of the binding energies of one, two and three fluorine adatoms on the same side of monolayer graphene. We show that fluorine dimers on graphene in a spin-singlet state are stable against…