First-principles study of the electronic properties of graphite

Charlier, Jean‐Christophe; Gonze, Xavier; Michenaud, Jean-Pierre

doi:10.1103/physrevb.43.4579

Cited by 339 publications

(253 citation statements)

References 52 publications

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“…The bandwidth of a weakly dispersive band in k z that crosses E F approximately halfway in between K and H is equal to 2␥ 2 Ј, which is responsible for the semimetallic character of graphite. Its sign is of great importance for the location of the electron and hole pockets: a negative sign brings the electron pocket to K while a positive sign brings the electron pocket to H. There has been positive signs of ␥ 2 Ј reported earlier, 29 but it has been found by Dresselhaus 28,30 that the electron ͑hole͒ pockets are located at K͑H͒, which is in agreement with recent DFT calculations, 13 tight-binding calculation, 31 and experiments. 28,32,13 The magnitude of ␥ 2 Ј determines the overlap of electrons and holes and the volume of the Fermi surface.…”

Section: Swmc Hamiltoniansupporting

confidence: 85%

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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Section: Swmc Hamiltoniansupporting

confidence: 85%

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

et al. 2008

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“…The splitting between the highest and lowest bands increases with the number of layers, and for quadlayer graphene [ Fig. 2(d)] it is close to that of bulk graphite, 0:7 eV [18,24]. There is a gap between the and bands in the bilayer [ Fig.…”

mentioning

confidence: 94%

Interlayer Interaction and Electronic Screening in Multilayer Graphene Investigated with Angle-Resolved Photoemission Spectroscopy

et al. 2007

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The unusual transport properties of graphene are the direct consequence of a peculiar band structure near the Dirac point. We determine the shape of the bands and their characteristic splitting, and find the transition from two-dimensional to bulk character for 1 to 4 layers of graphene by angle-resolved photoemission. By detailed measurements of the bands we derive the stacking order, layer-dependent electron potential, screening length, and strength of interlayer interaction by comparison with tight binding calculations, yielding a comprehensive description of multilayer graphene's electronic structure. DOI: 10.1103/PhysRevLett.98.206802 PACS numbers: 73.21.ÿb, 73.22.ÿf, 73.90.+f, 79.60.ÿi Much recent attention has been given to the electronic structure of multilayer films of graphene, the honeycomb carbon sheet which is the building block of graphite, carbon nanotubes, C 60 , and other mesoscopic forms of carbon [1]. Recent progress in synthesizing or isolating multilayer graphene films [2 -4] has provided access to their physical properties, and revealed many interesting transport phenomena, including an anomalous quantum Hall effect [5,6], ballistic electron transport at room temperature [7], micronscale coherence length [7,8], and novel many-body couplings [9].These effects originate from the effectively massless Dirac fermion character of the carriers derived from graphene's valence bands, which exhibit a linear dispersion degenerate near the so-called Dirac point energy E D [10].These unconventional properties of graphene offer a new route to room temperature, molecular-scale electronics capable of quantum computing [6,7]. For example, a possible switching function in bilayer graphene has been suggested by reversibly lifting the band degeneracy at the Fermi level (E F ) upon application of an electric field [11,12]. This effect is due to a unique sensitivity of the band structure to the charge distribution brought about by the interplay between strong interlayer hopping and weak interlayer screening, neither of which is currently well understood [13,14].In order to evaluate the interlayer screening, stacking order,and interlayer coupling, we have systematically studied the evolution of the band structure of one to four layers of graphene using angle-resolved photoemission spectroscopy (ARPES). We demonstrate experimentally that the interaction between layers and the stacking sequence affect the topology of the bands, the former inducing an electronic transition from 2D to 3D (bulk) character when going from one layer to multilayer graphene. The interlayer hopping integral and screening length are determined as a function of the number of graphene layers by exploiting the sensitivity of states to the Coulomb potential, and the layer-dependent carrier concentration is estimated.The films were synthesized on n-type (nitrogen, 1 10 18 cm ÿ3 ) 6H-SiC(0001) substrates (SiCrystal AG) that were etched in hydrogen at 1550 C. Annealing in a vacuum first removes the resulting silicate adlayer and then causes t...

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“…1,2,3,4 An interesting research field considers alkali metal atoms and clusters on graphite. Reactivity and metallic properties make alkali metals exciting both for nanotechnological applications and basic science, and the properties of adsorbed alkali metal atoms on HOPG evolve as a function of coverage.…”

Section: Introductionmentioning

confidence: 99%

Sodium atoms and clusters on graphite by density functional theory

2004

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Sodium atoms and clusters (N ≤ 5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45Å above the surface with an adsorption energy of 0.51 eV. The small diffusion barrier of 0.06 eV indicates a flat potential energy surface. Increased Na coverage results in a weak adsorbate-substrate interaction, which is evident in the larger separation from the surface in the cases of Na 3 , Na 4 , Na 5 , and the (2×2) Na overlayer. The binding is weak for Na 2 , which has a full valence electron shell. The presence of substrate modifies the structures of Na 3 , Na 4 , and Na 5 significantly, and both Na 4 and Na 5 are distorted from planarity. The calculated formation energies suggest that clustering of atoms is energetically favorable, and that the open shell clusters (e.g. Na 3 and Na 5 ) can be more abundant on graphite than in the gas phase. Analysis of the lateral charge density distributions of Na and Na 3 shows a charge transfer of ∼ 0.5 electrons in both cases.

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First-principles study of the electronic properties of graphite

Cited by 339 publications

References 52 publications

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

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

Interlayer Interaction and Electronic Screening in Multilayer Graphene Investigated with Angle-Resolved Photoemission Spectroscopy

Sodium atoms and clusters on graphite by density functional theory

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