Electronic structure and magnetic properties of graphitic ribbons

Pisani, L.; Chan, J. A.; Montanari, B.; Harrison, N. M.

doi:10.1103/physrevb.75.064418

Cited by 629 publications

(678 citation statements)

References 56 publications

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“…5 and 11. On the other hand, firstprinciples and mean field Hubbard model calculations 26 yield ratios U/t ≈ 1, . .…”

Section: Resultsmentioning

confidence: 99%

Correlated Dirac fermions on the honeycomb lattice studied within cluster dynamical mean field theory

Liebsch

2011

Phys. Rev. B

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The role of nonlocal Coulomb correlations in the honeycomb lattice is investigated within cluster dynamical mean field theory combined with finite-temperature exact diagonalization. The paramagnetic semimetal-toinsulator transition is found to be in excellent agreement with finite-size determinantal quantum Monte Carlo simulations and with cluster dynamical mean field calculations based on the continuous-time quantum Monte Carlo approach. As expected, the critical Coulomb energy is much lower than within a local or single-site formulation. Short-range correlations are shown to give rise to a pseudogap and concomitant non-Fermi-liquid behavior within a narrow range below the Mott transition.

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“…5 and 11. On the other hand, firstprinciples and mean field Hubbard model calculations 26 yield ratios U/t ≈ 1, . .…”

Section: Resultsmentioning

confidence: 99%

Correlated Dirac fermions on the honeycomb lattice studied within cluster dynamical mean field theory

Liebsch

2011

Phys. Rev. B

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“…51 to be the thermodynamically most stable ones, zz(1), ac (11), zz(211), and ac (22) (see [figure] [1][]1). In addition to that, we included also ribbons with double-hydrogenated zigzag edges, zz (2).…”

Section: Considered Systemsmentioning

confidence: 99%

Clar’s Theory, π-Electron Distribution, and Geometry of Graphene Nanoribbons

et al. 2010

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We show that Clar's theory of the aromatic sextet is a simple and powerful tool to predict the stability, the π-electron distribution, the geometry, the electronic/magnetic structure of graphene nanoribbons with different hydrogen edge terminations. We use density functional theory to obtain the equilibrium atomic positions, simulated scanning tunneling microscopy (STM) images, edge energies, band gaps, and edge-induced strains of graphene ribbons that we analyze in terms of Clar formulas. Based on their Clar representation, we propose a classification scheme for graphene ribbons that groups configurations with similar bond length alternations, STM patterns, and Raman spectra. Our simulations show how STM images and Raman spectra can be used to identify the type of edge termination.

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“…The ferromagnetic ͑FM͒ state, with the spins at the two zigzag edges aligned in the same direction, results in a metastable phase, and following this one there is a nonmagnetic phase ͑NM͒, as have been found in ab initio calculations. 8 Calculations for zigzag-edged carbon strips without hydrogen termination indicate that the AFM state is also the lowest-energy state. 9 In contrast, the armchair-edged nanoribbons do not show such magnetic phases due to the delocalized nature of the frontier orbitals.…”

Section: Introductionmentioning

confidence: 99%

Half-metallic finite zigzag single-walled carbon nanotubes from first principles

et al. 2008

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Density-functional calculations predict half-metallicity in zigzag single-walled carbon nanotubes of finite length with the two ends saturated with hydrogen. We have analyzed the change of the ␣-and ␤-spin electronic gaps under the influence of an electric field applied along the nanotube axis. The half-metallic behavior, in which the electronic gap is zero for one spin flavor and nonzero for the other, is obtained for a critical electric field of 3.0/ w V / Å, where w is the length of the nanotube. This critical field is the same as that predicted for graphene nanoribbons. By a detailed analysis of the spin structure of the ground state, we show the relevance of the edge states, electronic states spatially localized at the carbon atoms of the nanotube boundaries, on the on-set of half-metallicity, and on the magnetic properties of the finite semiconducting zigzag nanotubes.

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Electronic structure and magnetic properties of graphitic ribbons

Cited by 629 publications

References 56 publications

Correlated Dirac fermions on the honeycomb lattice studied within cluster dynamical mean field theory

Correlated Dirac fermions on the honeycomb lattice studied within cluster dynamical mean field theory

Clar’s Theory, π-Electron Distribution, and Geometry of Graphene Nanoribbons

Half-metallic finite zigzag single-walled carbon nanotubes from first principles

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