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

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

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

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

Assessment of correlation energies based on the random-phase approximation

The random-phase approximation to the ground state correlation energy (RPA) in combination with exact exchange (EX) has brought Kohn-Sham (KS) density functional theory one step closer towards a universal, "general purpose first principles method". In an effort to systematically assess the influence of several correlation energy contributions beyond RPA, this work presents dissociation energies of small molecules and solids, activation energies for hydrogen transfer and non-hydrogen transfer reactions, as well as reaction energies for a number of common test sets. We benchmark EX+RPA and several flavors of energy functionals going beyond it: second-order screened exchange (SOSEX), single excitation (SE) corrections, renormalized single excitation (rSE) corrections, as well as their combinations. Both the single excitation correction as well as the SOSEX contribution to the correlation energy significantly improve upon the notorious tendency of EX+RPA to underbind. Surprisingly, activation energies obtained using EX+RPA based on a KS reference alone are remarkably accurate. RPA+SOSEX+rSE provides an equal level of accuracy for reaction as well as activation energies and overall gives the most balanced performance, which makes it applicable to a wide range of systems and chemical reactions.Comment: 14 pages, 5 figures, full articl

Pairing symmetry of superconducting graphene

The possibility of intrinsic superconductivity in alkali-coated graphene monolayers has been recently suggested theoretically. Here, we derive the possible pairing symmetries of a carbon honeycomb lattice and discuss their phase diagram. We also evaluate the superconducting local density of states (LDOS) around an isolated impurity. This is directly related to scanning tunneling microscopy experiments, and may evidence the occurrence of unconventional superconductivity in graphene.Comment: Eur. Phys. J. B, to appea

Tunneling current modulation in atomically precise graphene nanoribbon heterojunctions

Lateral heterojunctions of atomically precise graphene nanoribbons (GNRs) hold promise for applications in nanotechnology, yet their charge transport and most of the spectroscopic properties have not been investigated. Here, we synthesize a monolayer of multiple aligned heterojunctions consisting of quasi-metallic and wide-bandgap GNRs, and report characterization by scanning tunneling microscopy, angle-resolved photoemission, Raman spectroscopy, and charge transport. Comprehensive transport measurements as a function of bias and gate voltages, channel length, and temperature reveal that charge transport is dictated by tunneling through the potential barriers formed by wide-bandgap GNR segments. The current-voltage characteristics are in agreement with calculations of tunneling conductance through asymmetric barriers. We fabricate a GNR heterojunctions based sensor and demonstrate greatly improved sensitivity to adsorbates compared to graphene based sensors. This is achieved via modulation of the GNR heterojunction tunneling barriers by adsorbates

Magneto-optical Selection Rules in Bilayer Bernal Graphene

The low-frequency magneto-optical properties of bilayer Bernal graphene are studied by the tight-binding model with four most important interlayer interactions taken into account. Since the main features of the wave functions are well depicted, the Landau levels can be divided into two groups based on the characteristics of the wave functions. These Landau levels lead to four categories of absorption peaks in the optical absorption spectra. Such absorption peaks own complex optical selection rules and these rules can be reasonably explained by the characteristics of the wave functions. In addition, twin-peak structures, regular frequency-dependent absorption rates and complex field-dependent frequencies are also obtained in this work. The main features of the absorption peaks are very different from those in monolayer graphene and have their origin in the interlayer interactions

Random-phase approximation and its applications in computational chemistry and materials science

The random-phase approximation (RPA) as an approach for computing the electronic correlation energy is reviewed. After a brief account of its basic concept and historical development, the paper is devoted to the theoretical formulations of RPA, and its applications to realistic systems. With several illustrating applications, we discuss the implications of RPA for computational chemistry and materials science. The computational cost of RPA is also addressed which is critical for its widespread use in future applications. In addition, current correction schemes going beyond RPA and directions of further development will be discussed.Comment: 25 pages, 11 figures, published online in J. Mater. Sci. (2012

Quantum magneto-optics of graphite family

The optical conductivity of graphene, bilayer graphene, and graphite in quantizing magnetic fields is studied. Both dynamical conductivities, longitudinal and Hall's, are analytically evaluated. The conductivity peaks are explained in terms of electron transitions. We have shown that trigonal warping can be considered within the perturbation theory for strong magnetic fields larger than 1 T and in the semiclassical approach for weak fields when the Fermi energy is much larger than the cyclotron frequency. The main optical transitions obey the selection rule with \Deltan = 1 for the Landau number n, however the \Deltan = 2 transitions due to the trigonal warping are also possible. The Faraday/Kerr rotation and light transmission/reflection in the quantizing magnetic fields are calculated. Parameters of the Slonczewski-Weiss-McClure model are used in the fit taking into account the previous dHvA measurements and correcting some of them for the case of strong magnetic fields.Comment: 28 pages, 12 figures. arXiv admin note: text overlap with arXiv:1106.340