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See detailPhonon surface mapping of graphite: Disentangling quasi-degenerate phonon dispersions
Grueneis, A.; Serrano, J.; Bosak, A. et al

in Physical Review. B (2009), 80(8),

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 ... [more ▼]

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 (eV/A degrees)(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. [less ▲]

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See detailVanishing gap in LiF for electronic excitations by slow antiprotons
Solleder, Beate; Wirtz, Ludger UL; Burgdörfer, Joachim

in Physical Review. B (2009), 79(12),

We study the influence of antiprotons and protons traveling through LiF on the band structure of the insulator using the embedded-cluster method. The crystal is represented by F(m)(-)Li(n)(+) clusters ... [more ▼]

We study the influence of antiprotons and protons traveling through LiF on the band structure of the insulator using the embedded-cluster method. The crystal is represented by F(m)(-)Li(n)(+) clusters with up to 19 fluorine ions embedded in a lattice of point charges representing the remainder of the crystal. The minimum excitation energy of LiF perturbed by the (anti)proton impurity is calculated employing the multiconfiguration self-consistent field method. The repulsive potential of the antiproton causes a dramatic local perturbation of the LiF band structure. We find a strong suppression of the excitation energy by more than an order of magnitude compared to that of the unperturbed crystal. The present results provide a simple explanation of recent stopping-power experiments for antiprotons in LiF which, surprisingly, found a "metal-like" behavior of the wide-band-gap insulator LiF. Our results also agree with recent experimental data indicating a deviation from metallic behavior of the stopping power of proton projectiles. [less ▲]

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See detailReaching optimal efficiencies using nanosized photoelectric devices
Rutten, B.; Esposito, Massimiliano UL; Cleuren, B.

in Physical Review. B (2009), 80(23),

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See detailNear Kohn anomalies in the phonon dispersion relations of lead chalcogenides
Kilian, Ondrej; Allan, Guy; Wirtz, Ludger UL

in Physical Review. B (2009), 80(24),

We present ab initio phonon dispersion relations for the three lead chalcogenides PbS, PbSe, and PbTe. The acoustic branches are in very good agreement with inelastic neutron-scattering data and ... [more ▼]

We present ab initio phonon dispersion relations for the three lead chalcogenides PbS, PbSe, and PbTe. The acoustic branches are in very good agreement with inelastic neutron-scattering data and calculations of the specific heat give good agreement with experimental data. The pronounced minimum of the transverse-optical branch at Gamma due to the near ferroelectricity of the lead chalcogenides is qualitatively reproduced. In addition, we find a pronounced dip in the longitudinal-optical branch at Gamma. This dip was previously explained as the effect of "free carriers" (due to the presence of impurities). The calculations demonstrate that it persists also in the case of pure lead chalcogenides. We explain the dip as a "near Kohn anomaly" which is associated with the small electronic band gap at the high-symmetry point L. [less ▲]

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See detailCharge transfer statistics of a molecular quantum dot with a vibrational degree of freedom
Schmidt, Thomas UL; Komnik, A.

in Physical Review. B (2009), 80

We analyze the full counting statistics (FCS) of a single-site quantum dot coupled to a local Holstein phonon for arbitrary transmission and weak electron-phonon coupling. We identify explicitly the ... [more ▼]

We analyze the full counting statistics (FCS) of a single-site quantum dot coupled to a local Holstein phonon for arbitrary transmission and weak electron-phonon coupling. We identify explicitly the contributions due to quasielastic and inelastic transport processes in the cumulant generating function and discuss their influence on the transport properties of the dot. We find that in the low-energy sector, the inelastic term causes a sign change in the shot noise correction at certain universal values of the transmission. Furthermore, we show that when the correction to the current due to inelastic processes vanishes, all odd order cumulants vanish as well. [less ▲]

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See detailTransport properties of a superconducting single-electron transistor coupled to a nanomechanical oscillator
Koerting, V.; Schmidt, Thomas UL; Doiron, C. B. et al

in Physical Review. B (2009), 79

We investigate a superconducting single-electron transistor capacitively coupled to a nanomechanical oscillator and focus on the double Josephson quasiparticle resonance. The existence of two coherent ... [more ▼]

We investigate a superconducting single-electron transistor capacitively coupled to a nanomechanical oscillator and focus on the double Josephson quasiparticle resonance. The existence of two coherent Cooper-pair tunneling events is shown to lead to pronounced back action effects. Measuring the current and the shot noise provides a direct way of gaining information on the state of the oscillator. In addition to an analytical discussion of the linear-response regime, we discuss and compare results of higher-order approximation schemes and a fully numerical solution. We find that cooling of the mechanical resonator is possible and that there are driven and bistable oscillator states at low couplings. Finally, we also discuss the frequency dependence of the charge noise and the current noise of the superconducting single electron transistor. [less ▲]

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See detailStep-edge sputtering through grazing incidence ions investigated by scanning tunneling microscopy and molecular dynamics simulations
Redinger, Alex UL; Rosandi, Yudi; Urbassek, Herbert M. et al

in Physical Review. B (2008), 77(19),

Scanning tunneling microscopy is used to quantify step-edge sputtering of Pt(111) at 550 K by grazing incidence ion bombardment with 5 keV Ar(+) ions. For bombardment conditions causing negligible erosion ... [more ▼]

Scanning tunneling microscopy is used to quantify step-edge sputtering of Pt(111) at 550 K by grazing incidence ion bombardment with 5 keV Ar(+) ions. For bombardment conditions causing negligible erosion on terraces, damage features associated with step bombardment allow us to visualize step retraction and thus to quantify the step-edge sputtering yield. An alternative method for step-edge yield determination, which is applicable under more general conditions, is the analysis of the concentration of ascending steps together with the removed amount as a function of ion fluence. Interestingly, the azimuthal direction of the impinging ions with respect to the surface significantly changes the sputtering yield at step edges. This change is attributed to the orientation dependence of subsurface channeling. Atomistic insight into step-edge sputtering and its azimuthal dependence is given by molecular dynamics simulations of ion impacts at 0 and 550 K. The simulations also demonstrate a strong dependence of the step-edge sputtering yield on temperature. [less ▲]

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See detailTight-binding description of the quasiparticle dispersion of graphite and few-layer graphene
Grueneis, A.; Attaccalite, C.; Wirtz, Ludger UL et al

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 ▲]

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See detailExcitation energy and pair correlation function of trions near an LiF surface
Solleder, Beate; Wirtz, Ludger UL; Burgdörfer, Joachim

in Physical Review. B (2008), 78(15),

We investigate the excitation spectrum of a singly charged LiF surface using an embedded cluster approach. The spectrum is determined by multiconfiguration self-consistent field calculations. We find ... [more ▼]

We investigate the excitation spectrum of a singly charged LiF surface using an embedded cluster approach. The spectrum is determined by multiconfiguration self-consistent field calculations. We find stable trionic states, i.e., quasimolecular states of a three-quasiparticle complex consisting of two holes and one electron interacting through the Coulomb potential. The excitation energy of the lowest trionic state is approximately 12.1 eV. The mean hole-hole spacing is about 7.6 a.u. (or 4 A). Our results confirm the interpretation of experiments [P. Roncin , Phys. Rev. Lett. 89, 043201 (2002)] where trion excitation was suggested as effective energy-loss channel during the neutralization of Ne(+) ions at an LiF surface. [less ▲]

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See detailDiffractive paths for weak localization in quantum billiards
Brezinova, Iva; Stampfer, Christoph; Wirtz, Ludger UL et al

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 ▲]

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See detailImpact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite
Lazzeri, Michele; Attaccalite, Claudio; Wirtz, Ludger UL et al

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 ▲]

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See detailTransient dynamics of the Anderson impurity model out of equilibrium
Schmidt, Thomas UL; Werner, P.; Mühlbacher, L. et al

in Physical Review. B (2008), 78

We discuss the transient effects in the Anderson impurity model that occur when two fermionic continua with finite bandwidths are instantaneously coupled to a central level. We present results for the ... [more ▼]

We discuss the transient effects in the Anderson impurity model that occur when two fermionic continua with finite bandwidths are instantaneously coupled to a central level. We present results for the analytically solvable noninteracting resonant-level system first and then consistently extend them to the interacting case using the conventional perturbation theory and recently developed nonequilibrium Monte Carlo simulation schemes. The main goal is to gain an understanding of the full time-dependent nonlinear current-voltage characteristics and the population probability of the central level. We find that, contrary to the steady state, the transient dynamics of the system depends sensitively on the bandwidth of the electrode material. [less ▲]

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See detailUltrafast electron-phonon decoupling in graphite
Ishioka, Kunie; Hase, Muneaki; Kitajima, Masahiro et al

in Physical Review. B (2008), 77(12),

We report the ultrafast dynamics of the 47.4 THz coherent phonons of graphite interacting with a photoinduced nonequilibrium electron-hole plasma. Unlike conventional materials, upon photoexcitation the ... [more ▼]

We report the ultrafast dynamics of the 47.4 THz coherent phonons of graphite interacting with a photoinduced nonequilibrium electron-hole plasma. Unlike conventional materials, upon photoexcitation the phonon frequency of graphite upshifts, and within a few picoseconds relaxes to the stationary value. Our first-principles density functional calculations demonstrate that the phonon stiffening stems from the light-induced decoupling of the nonadiabatic electron-phonon interaction by creating a nonequilibrium electron-hole plasma. Time-resolved vibrational spectroscopy provides a window on the ultrafast nonquilibrium electron dynamics. [less ▲]

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See detailInterference effects in the counting statistics of electron transfers through a double quantum dot
Welack, Sven; Esposito, Massimiliano UL; Harbola, Upendra et al

in Physical Review. B (2008), 77(19),

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See detailNonlinear transport through a dynamic impurity in a strongly interacting one-dimensional electron gas
Schmidt, Thomas UL; Komnik, A.

in Physical Review. B (2007), 76

We analyze the transport properties of a Luttinger liquid with an embedded impurity of explicitly time-dependent strength. We employ a radiative boundary condition formalism to describe the coupling to ... [more ▼]

We analyze the transport properties of a Luttinger liquid with an embedded impurity of explicitly time-dependent strength. We employ a radiative boundary condition formalism to describe the coupling to the voltage sources. Assuming the impurity time dependence to be oscillatory, we present a full analytic perturbative result in impurity strength for arbitrary interaction parameter calculated with the help of Coulomb gas expansion (CGE). Moreover, a full analytic solution beyond the above restriction is possible for a special nontrivial interaction strength which has been achieved independently by full resummation of CGE series as well as via refermionization technique. The resulting nonlinear current-voltage characteristic turns out to be very rich due to the presence of the additional energy scale associated with the impurity oscillation frequency. In accordance with the previous studies, we also find an enhancement of the linear conductance of the wire to values above the unitary limit G0=2e2/h. [less ▲]

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See detailStatistics and fluctuation theorem for boson and fermion transport through mesoscopic junctions
Harbola, Upendra; Esposito, Massimiliano UL; Mukamel, Shaul

in Physical Review. B (2007), 76(8),

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See detailFluctuation theorem for counting statistics in electron transport through quantum junctions
Esposito, Massimiliano UL; Harbola, Upendra; Mukamel, Shaul

in Physical Review. B (2007), 75(15),

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See detailFull counting statistics of spin transfer through ultrasmall quantum dots
Schmidt, Thomas UL; Komnik, A.; Gogolin, A. O.

in Physical Review. B (2007), 76

We analyze the spin-resolved full counting statistics of electron transfer through an ultrasmall quantum dot coupled to metallic electrodes. Modeling the setup by the Anderson Hamiltonian, we explicitly ... [more ▼]

We analyze the spin-resolved full counting statistics of electron transfer through an ultrasmall quantum dot coupled to metallic electrodes. Modeling the setup by the Anderson Hamiltonian, we explicitly take into account the on-site Coulomb repulsion U. We calculate the cumulant generating function for the probability to transfer a certain number of electrons with a preselected spin orientation during a fixed time interval. With the cumulant generating function at hand, we are then able to calculate the spin current correlations, which are of utmost importance in the emerging field of spintronics. We confirm the existing results for the charge statistics and report the discovery of a different type of correlation between the spin-up and -down polarized electron flows, which has the potential to become a powerful instrument for the investigation of the Kondo effect in nanostructures. [less ▲]

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See detailFull counting statistics of spin transfer through the Kondo dot
Schmidt, Thomas UL; Gogolin, A. O.; Komnik, A.

in Physical Review. B (2007), 75

We calculate the spin current distribution function for a Kondo dot in two different regimes. In the exactly solvable Toulouse limit the linear response, zero temperature statistics of the spin transfer ... [more ▼]

We calculate the spin current distribution function for a Kondo dot in two different regimes. In the exactly solvable Toulouse limit the linear response, zero temperature statistics of the spin transfer is trinomial, such that all the odd moments vanish and the even moments follow a binomial distribution. On the contrary, the corresponding spin-resolved distribution turns out to be binomial. The combined spin and charge statistics is also determined. In particular, we find that in the case of a finite magnetic field or an asymmetric junction the spin and charge measurements become statistically dependent. Furthermore, we analyzed the spin counting statistics of a generic Kondo dot at and around the strong coupling fixed point (the unitary limit). Comparing these results with the Toulouse limit calculation we determine which features of the latter are generic and which ones are artifacts of the spin symmetry breaking. [less ▲]

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See detailAnalytic theory of hexagonal monolayer interacting with hexagonal substrate
Tkatchenko, Alexandre UL

in Physical Review. B (2006), 74(3),

Analytic theory of the infinite rigid hexagonal monolayer interacting with hexagonal substrate is developed. The interaction potential is described by a Fourier series with up to six shells of the ... [more ▼]

Analytic theory of the infinite rigid hexagonal monolayer interacting with hexagonal substrate is developed. The interaction potential is described by a Fourier series with up to six shells of the reciprocal cell vectors. It is rigorously shown that energy of minimum structures is directly related to their symmetry, assuming a decaying behavior of Fourier coefficients. Preliminary comparison with real systems of halogens and alkalis adsorbed on metal surfaces is encouraging and indicates that the adsorbate-substrate interaction is one of the main driving forces in the monolayer formation. The need of detailed ab initio calculations to obtain the Fourier coefficients for different complex adsorption systems is emphasized. Our results indicate the importance of accurate description of the adsorbate-substrate interactions for quantitative theory of monolayer epitaxy on well-ordered surfaces. [less ▲]

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