Effect of hydrogen adsorption on the quasiparticle spectra of graphene

We use the non-interacting tight-binding model to study the effect of isolated hydrogen adsorbates on the quasiparticle spectra of single-layer graphene. Using the Green's function approach, we obtain analytic expressions for the local density of states and the spectral function of hydrogen-doped graphene, which are also numerically evaluated and plotted. Our results are relevant for the interpretation of scanning tunneling microscopy and angle-resolved photoemission spectroscopy data of functionalized graphene.Comment: 4 pages, 3 figures, minor corrections to tex

Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions

Coupled cluster (CC) theory is often considered the gold standard of quantum-chemistry. For solids, however, the available software is scarce. We present CC-aims, which can interface ab initio codes with localized atomic orbitals and the CC for solids (CC4S) code by the group of A. Gr\"uneis. CC4S features a continuously growing selection of wave function-based methods including perturbation and CC theory. The CC-aims interface was developed for the FHI-aims code (https://fhi-aims.org) but is implemented such that other codes may use it as a starting point for corresponding interfaces. As CC4S offers treatment of both molecular and periodic systems, the CC-aims interface is a valuable tool, where DFT is either too inaccurate or too unreliable, in theoretical chemistry and materials science alike

Quasi-freestanding and single-atom thick layer of hexagonal boron nitride as a substrate for graphene synthesis

We demonstrate that freeing a single-atom thick layer of hexagonal boron nitride (hbn) from tight chemical bonding to a Ni(111) thin film grown on a W(110) substrate can be achieved by intercalation of Au atoms into the interface. This process has been systematically investigated using angle-resolved photoemission spectroscopy, X-ray photoemission and absorption techniques. It has been demonstrated that the transition of the hbn layer from the "rigid" into the "quasi-freestanding" state is accompanied by a change of its lattice constant. Using chemical vapor deposition, graphene has been successfully synthesized on the insulating, quasi-freestanding hbn monolayer. We anticipate that the in situ synthesized weakly interacting graphene/hbn double layered system could be further developed for technological applications and may provide perspectives for further inquiry into the unusual electronic properties of graphene.Comment: in print in Phys. Rev.

Phonon surface mapping of graphite: disentangling quasi--degenerate phonon dispersions

The two-dimensional mapping of the phonon dispersions around the $K$ point of graphite by inelastic x-ray scattering is provided. The present work resolves the longstanding issue related to the correct assignment of transverse and longitudinal phonon branches at $K$. We observe an almost degeneracy of the three TO, LA and LO derived phonon branches and a strong phonon trigonal warping. Correlation effects renormalize the Kohn anomaly of the TO mode, which exhibits a trigonal warping effect opposite to that of the electronic band structure. We determined the electron--phonon coupling constant to be 166$\rm(eV/\AA)^2$ in excellent agreement to $GW$ calculations. These results are fundamental for understanding angle-resolved photoemission, double--resonance Raman and transport measurements of graphene based systems

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

A universal set of third--nearest neighbour tight--binding (TB) parameters is presented for calculation of the quasiparticle (QP) dispersion of $N$ stacked $sp^2$ graphene layers ($N=1... \infty$) with $AB$ stacking sequence. The QP bands are strongly renormalized by electron--electron interactions which results in a 20% increase of the nearest neighbour 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.Comment: Corresponding author: A. Gr\"uneis Tel.: +49 351 4659 519 e--mail: [email protected]

Simple model for 1/f noise

We present a simple stochastic mechanism which generates pulse trains exhibiting a power law distribution of the pulse intervals and a $1/f^\alpha$ power spectrum over several decades at low frequencies with $\alpha$ close to one. The essential ingredient of our model is a fluctuating threshold which performs a Brownian motion. Whenever an increasing potential $V(t)$ hits the threshold, $V(t)$ is reset to the origin and a pulse is emitted. We show that if $V(t)$ increases linearly in time, the pulse intervals can be approximated by a random walk with multiplicative noise. Our model agrees with recent experiments in neurobiology and explains the high interpulse interval variability and the occurrence of $1/f^\alpha$ noise observed in cortical neurons and earthquake data.Comment: 4 pages, 4 figure

The effect of sublattice symmetry breaking on the electronic properties of a doped graphene

Motivated by a number of recent experimental studies, we have carried out the microscopic calculation of the quasiparticle self-energy and spectral function in a doped graphene when a symmetry breaking of the sublattices is occurred. Our systematic study is based on the many-body G$_0$W approach that is established on the random phase approximation and on graphene's massive Dirac equation continuum model. We report extensive calculations of both the real and imaginary parts of the quasiparticle self-energy in the presence of a gap opening. We also present results for spectral function, renormalized Fermi velocity and band gap renormalization of massive Dirac Fermions over a broad range of electron densities. We further show that the mass generating in graphene washes out the plasmaron peak in spectral weight.Comment: 22 Pages, 10 Figure

Fine-tuning the functional properties of carbon nanotubes via the interconversion of encapsulated molecules

Tweaking the properties of carbon nanotubes is a prerequisite for their practical applications. Here we demonstrate fine-tuning the electronic properties of single-wall carbon nanotubes via filling with ferrocene molecules. The evolution of the bonding and charge transfer within the tube is demonstrated via chemical reaction of the ferrocene filler ending up as secondary inner tube. The charge transfer nature is interpreted well within density functional theory. This work gives the first direct observation of a fine-tuned continuous amphoteric doping of single-wall carbon nanotubes