Three-dimensional unoccupied band structure of graphite: Very-low-energy electron diffraction and band calculations

Strocov, Vladimir N.; Blaha, Peter; Starnberg, H. I.; Rohlfing, Michael; Claessen, R.; Debever, J.M.; Themlin, J.‐M.

doi:10.1103/physrevb.61.4994

Cited by 69 publications

(67 citation statements)

References 33 publications

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“…Figure 2(a) also shows another oscillatory behavior with a longer period independent of the number of graphene layers. Strocov and co-workers revealed using very-low energy electron diffraction and first-principles calculations that the band structure of bulk graphite explains this type of oscillation [8,9]. Figure 2(b) shows an electronic band structure in the Γ-A direction calculated using a firstprinciples method [7,10], where the electron energy E is measured from the Fermi level E F .…”

Section: Resultsmentioning

confidence: 99%

Thickness Determination of Graphene Layers Formed on SiC Using Low-Energy Electron Microscopy

Hibino

Kageshima

Maeda

et al. 2008

e-J. Surf. Sci. Nanotechnol.

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Low-energy electron microscopy (LEEM) has been used to measure reflectivity of low-energy electrons for graphene layers grown on Si-terminated 6H-SiC(0001) and 4H-SiC(0001) substrates and C-terminated 4H-SiC (0001) substrates. We observe quantized oscillations in the reflectivity on all the substrates. The number of graphene layers grown on both the Si-terminated and C-terminated substrates can be determined microscopically as the number of dips in the reflectivity between 0 and 7 eV. We also find that the dips appear closer to the vacuum level on the C-terminated substrates than on the Si-terminated substrates. This could be explained by the differences in the work function and Fermi level position between the graphene layers grown on the Si-terminated and C-terminated substrates.

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Section: Resultsmentioning

confidence: 99%

Thickness Determination of Graphene Layers Formed on SiC Using Low-Energy Electron Microscopy

Hibino

Kageshima

Maeda

et al. 2008

e-J. Surf. Sci. Nanotechnol.

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“…The origin of peak K has been contentious, and alternative descriptions ascribe it to residual functionalization [39,40], especially the bonding between carbon and oxygen, or a free-electron-like interlayer-state [25,41]. In our SCF-FP result of XANES of the graphene cluster of radius 30Å, for out-of-plane polarization (α=74 • , Fig.…”

Section: Xanes Of Graphenementioning

confidence: 99%

“…13, σ z of COC and COH have a big peak near 288 and 288.5 eV, respectively, which fits the position of peak K. Combining the previous discussions in Sec. III, we make the following conclusions: (i) Since peak K does not arise for ideal graphene and is only weakly affected by stacking of graphene layers, the interpretation using interlayerstate [25,41] is probably not suitable. (ii) Finite size and vacancies in the graphene sheet can lead to some oscillations between the two leading peaks -A and B, which may contribute to peak K. However, for the high-quality graphene sample, this kind of contribution is expected to be quite weak.…”

Section: A C K-edge Xanesmentioning

confidence: 99%

X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density

Krüger

Natoli

et al. 2015

Phys. Rev. B

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X-ray absorption near edge structure (XANES) of graphene, graphene oxide and diamond are studied by the recently developed real-space full potential multiple scattering (FPMS) theory with space-filling cells. It is shown how accurate potentials for FPMS can be generated from self-consistent charge densities obtained with other schemes, especially the projector augmented wave method. Compared to standard multiple scattering calculations in the muffin-tin approximation, FPMS gives much better agreement with experiment. The effects of various structural modifications on the graphene spectra are well reproduced. (1) Stacking of graphene layers increases the peak intensity in the higher energy region. (2) The spectrum of the C atom located at the edge of graphene sheet shows a prominent pre-edge structure. (3) Adsorption of oxygen gives rise to the so-called interlayer-state peak. Moreover, O K-edge spectra of graphene oxide are calculated for three types of bonding, C-OH, C-O-C and C-O, and the proportions of these bondings at 800 • C are deduced by fitting them to the experimental spectrum.

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“…To date the best agreement between ARPES and ab initio calculations is obtained for GW ͑Greens function G of the Coulomb interaction W͒ calculations of the quasiparticle ͑QP͒ dispersion. [16][17][18][19] The band structure in the local-density approximation ͑LDA͒ is not in good agreement with the ARPES spectra because it does not include the long-range electron correlation effects. The self-energy correction of the Coulomb interaction to the bare energy-band structure is crucial for determining the transport and optical properties ͑ex-citons͒ and related condensed-matter phenomena.…”

Section: Introductionmentioning

confidence: 97%

Tight-binding description of the quasiparticle dispersion of graphite and few-layer graphene

et al. 2008

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A universal set of third-nearest-neighbor tight-binding ͑TB͒ parameters is presented for calculation of the quasiparticle ͑QP͒ dispersion of N stacked sp 2 graphene layers ͑N =1. . .ϱ͒ with AB stacking sequence. The present TB parameters are fit to ab initio calculations on the GW level and are universal, allowing to describe the whole "experimental" band structure with one set of parameters. This is important for describing both low-energy electronic transport and high-energy optical properties of graphene layers. The QP bands are strongly renormalized by electron-electron interactions, which results in a 20% increase in the nearest-neighbor in-plane and out-of-plane TB parameters when compared to band structure from density-functional theory. With the new set of TB parameters we determine the Fermi surface and evaluate exciton energies, charge carrier plasmon frequencies, and the conductivities which are relevant for recent angle-resolved photoemission, optical, electron energy loss, and transport measurements. A comparision of these quantitities to experiments yields an excellent agreement. Furthermore we discuss the transition from few-layer graphene to graphite and a semimetal to metal transition in a TB framework.

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Three-dimensional unoccupied band structure of graphite: Very-low-energy electron diffraction and band calculations

Cited by 69 publications

References 33 publications

Thickness Determination of Graphene Layers Formed on SiC Using Low-Energy Electron Microscopy

Thickness Determination of Graphene Layers Formed on SiC Using Low-Energy Electron Microscopy

X-ray absorption spectra of graphene and graphene oxide by full-potential multiple scattering calculations with self-consistent charge density

Tight-binding description of the quasiparticle dispersion of graphite and few-layer graphene

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