Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite

in Physical Review. B (2008), 78(8),

We compute the electron-phonon coupling (EPC) of selected phonon modes in graphene and graphite using various ab initio methods. The inclusion of nonlocal exchange-correlation effects within the GW ... [more ▼]

We compute the electron-phonon coupling (EPC) of selected phonon modes in graphene and graphite using various ab initio methods. The inclusion of nonlocal exchange-correlation effects within the GW approach strongly renormalizes the square EPC of the A(1)' K mode by almost 80% with respect to density-functional theory in the LDA and GGA approximations. Within GW, the phonon slope of the A(1)' K mode is almost two times larger than in GGA and LDA, in agreement with phonon dispersions from inelastic x-ray scattering and Raman spectroscopy. The hybrid B3LYP functional overestimates the EPC at K by about 30%. Within the Hartree-Fock approximation, the graphene structure displays an instability under a distortion following the A(1)' 'phonon at K. [less ▲]

Fundamental studies in nanosciences at the Institute of Electronics, Microelectronics, and Nanotechnology (IEMN)

in International Journal of Nanotechnology (2008), 5(6-8), 631-648

This paper gives an overview over the fundamental research in nanosciences at the Institute of Electronics, Microelectronics and Nanotechnology (IEMN). We present some highlights from the numerical ... [more ▼]

This paper gives an overview over the fundamental research in nanosciences at the Institute of Electronics, Microelectronics and Nanotechnology (IEMN). We present some highlights from the numerical simulation of the electronic structure of nanowires and nanotubes, the charge spectroscopy of Si nanoparticles and C nanotubes, the scanning tunnelling spectroscopy of semiconductor quantum dots, to research in surface science for bio-screening. [less ▲]

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

in Physical Review. B (2008), 78(20),

A universal set of third-nearest-neighbor tight-binding (TB) parameters is presented for calculation of the quasiparticle (QP) dispersion of N stacked sp(2) graphene layers (N=1...infinity) with AB ... [more ▼]

A universal set of third-nearest-neighbor tight-binding (TB) parameters is presented for calculation of the quasiparticle (QP) dispersion of N stacked sp(2) graphene layers (N=1...infinity) 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 pi "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. [less ▲]

Diffractive paths for weak localization in quantum billiards

in Physical Review. B (2008), 77(16),

We study the weak-localization effect in quantum transport through a clean ballistic cavity with regular classical dynamics. We address the question which paths account for the suppression of conductance ... [more ▼]

We study the weak-localization effect in quantum transport through a clean ballistic cavity with regular classical dynamics. We address the question which paths account for the suppression of conductance through a system where disorder and chaos are absent. By exploiting both quantum and semiclassical methods, we unambiguously identify paths that are diffractively backscattered into the cavity (when approaching the lead mouths from the cavity interior) to play a key role. Diffractive scattering couples transmitted and reflected paths and is thus essential to reproduce the weak-localization peak in reflection and the corresponding antipeak in transmission. A comparison of semiclassical calculations featuring these diffractive paths yields good agreement with full quantum calculations and experimental data. Our theory provides system-specific predictions for the quantum regime of few open lead modes and can be expected to be relevant also for mixed as well as chaotic systems. [less ▲]

Raman imaging of doping domains in graphene on SiO(2)

in Applied Physics Letters (2007), 91(24),

We present spatially resolved Raman images of the G and 2D lines of single-layer graphene flakes. The spatial fluctuations of G and 2D lines are correlated and are thus shown to be affiliated with local ... [more ▼]

We present spatially resolved Raman images of the G and 2D lines of single-layer graphene flakes. The spatial fluctuations of G and 2D lines are correlated and are thus shown to be affiliated with local doping domains. We investigate the position of the 2D line-the most significant Raman peak to identify single-layer graphene-as a function of charging up to vertical bar n vertical bar approximate to 4x10(12) cm(-2). Contrary to the G line which exhibits a strong and symmetric stiffening with respect to electron and hole doping, the 2D line shows a weak and slightly asymmetric stiffening for low doping. Additionally, the linewidth of the 2D line is, in contrast to the G line, doping independent making this quantity a reliable measure for identifying single-layer graphene. (C) 2007 American Institute of Physics. [less ▲]

Raman mapping of a single-layer to double-layer graphene transition

in European Physical Journal. Special Topics (2007), 148

We report on confocal Raman spectroscopy on a few-layer graphene flake. Adjacent single- and double-layer graphene sections allow mapping the transition in vibrational and electronic properties to a ... [more ▼]

We report on confocal Raman spectroscopy on a few-layer graphene flake. Adjacent single- and double-layer graphene sections allow mapping the transition in vibrational and electronic properties to a second stacked graphene sheet and with it a weak interlayer coupling. Most prominently the width of the D' peak doubles upon going from a single to a double layer, which can be explained within the double-resonant Raman model. The intensities of the G and G' lines decrease at the crossover to a single layer. Contrary to the G' line the G peak position shifts to higher wave numbers, however, not uniformly over the entire section: its frequency fluctuates spatially. The Raman map of the D line intensity shows a non-zero contribution at the boundaries of the flake and the individual sections, which can be attributed either to defects and disorder or to the breakdown of translational symmetry, whereas within the flake no D line signal is detected. [less ▲]

Spatially resolved raman spectroscopy of single- and few-layer graphene

in Nano Letters (2007), 7(2), 238-242

We present Raman spectroscopy measurements on single- and few-layer graphene flakes. By using a scanning confocal approach, we collect spectral data with spatial resolution, which allows us to directly ... [more ▼]

We present Raman spectroscopy measurements on single- and few-layer graphene flakes. By using a scanning confocal approach, we collect spectral data with spatial resolution, which allows us to directly compare Raman images with scanning force micrographs. Single-layer graphene can be distinguished from double- and few-layer by the width of the D' line: the single peak for single-layer graphene splits into different peaks for the double-layer. These findings are explained using the double-resonant Raman model based on ab initio calculations of the electronic structure and of the phonon dispersion. We investigate the D line intensity and find no defects within the flake. A finite D line response originating from the edges can be attributed either to defects or to the breakdown of translational symmetry. [less ▲]

Absorption of BN nanotubes under the influence of a perpendicular electric field

in Physica Status Solidi B. Basic Research (2007), 244(11), 4288-4292

We calculate the optical absorption spectra of prototype (6,6) and (9,9) BN nanotubes in the presence of a perpendicular electric field. This model mimics a gated BN nanotube device. Even though the band ... [more ▼]

We calculate the optical absorption spectra of prototype (6,6) and (9,9) BN nanotubes in the presence of a perpendicular electric field. This model mimics a gated BN nanotube device. Even though the band-gap of the tubes decreases strongly as a function of the electric field strength, the absorption spectrum of the pure tubes remains remarkably constant up to high field-strength. We show that, in contrast, the levels which are responsible for defect-mediated photo-luminescence are shifted by the electric field. We address the use of BN nanotubes for optoelectronic applications. 0 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. [less ▲]

Collisions of slow highly charged ions with surfaces

in Fainstein, P.D.; Lima, M.A.P.; Miraglia, J.E. (Eds.) et al Photonic, Electronic and Atomic Collisions, Proceedings of the XXIV International Conference (2006)

Progress in the study of collisions of multiply charged ions with surfaces is reviewed with the help of a few recent examples. They range from fundamental quasi-one electron processes to highly complex ... [more ▼]

Progress in the study of collisions of multiply charged ions with surfaces is reviewed with the help of a few recent examples. They range from fundamental quasi-one electron processes to highly complex ablation and material modification processes. Open questions and possible future directions will be discussed. [less ▲]

Electron emission from surfaces induced by HCI and lasers

in Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms (2005), 235

Electron emission from surfaces due to interaction with charged particles and electromagnetic fields is a topic of research for over 100 years. In the past decade new developments in the production of ... [more ▼]

Electron emission from surfaces due to interaction with charged particles and electromagnetic fields is a topic of research for over 100 years. In the past decade new developments in the production of ultrashort laser pulses (tau < 10 fs at a wavelength of lambda approximate to 750 nm) and of slow highly charged ions (HCI) have rendered these interactions to be remarkably similar. The description of electron emission in HO-surface interactions can therefore be transcribed to model and understand photoemission from surfaces interacting with ultrashort laser pulses. Examples will be presented for two model systems. (c) 2005 Elsevier B.V. All rights reserved. [less ▲]