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See detailTrails of Kilovolt Ions Created by Subsurface Channeling
Redinger, Alex UL; Standop, Sebastian; Michely, Thomas et al

in PHYSICAL REVIEW LETTERS (2010), 104(7),

Using scanning tunneling microscopy, we observe the damage trails produced by keV noble-gas ions incident at glancing angles onto Pt(111). Surface vacancies and adatoms aligned along the ion trajectory ... [more ▼]

Using scanning tunneling microscopy, we observe the damage trails produced by keV noble-gas ions incident at glancing angles onto Pt(111). Surface vacancies and adatoms aligned along the ion trajectory constitute the ion trails. Atomistic simulations reveal that these straight trails are produced by nuclear (elastic) collisions with surface layer atoms during subsurface channeling of the projectiles. In a small energy window around 5 keV, Xe(+) ions create vacancy grooves that mark the ion trajectory with atomic precision. The asymmetry of the adatom production on the two sides of the projectile path is traced back to the asymmetry of the ion's subsurface channel. [less ▲]

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See detailThree Detailed Fluctuation Theorems
Esposito, Massimiliano UL; Van den Broeck, Christian

in Physical Review Letters (2010), 104(9),

The total entropy production of a trajectory can be split into an adiabatic and a nonadiabatic contribution, deriving, respectively, from the breaking of detailed balance via nonequilibrium boundary ... [more ▼]

The total entropy production of a trajectory can be split into an adiabatic and a nonadiabatic contribution, deriving, respectively, from the breaking of detailed balance via nonequilibrium boundary conditions or by external driving.We show that each of them, the total, the adiabatic, and the nonadiabatic trajectory entropy, separately satisfies a detailed fluctuation theorem. [less ▲]

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See detailEfficiency at Maximum Power of Low-Dissipation Carnot Engines
Esposito, Massimiliano UL; Kawai, Ryoichi; Lindenberg, Katja et al

in Physical Review Letters (2010), 105(15),

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See detailRapid Coarsening of Ion Beam Ripple Patterns by Defect Annihilation
Hansen, Henri; Redinger, Alex UL; Messlinger, Sebastian et al

in PHYSICAL REVIEW LETTERS (2009), 102(14),

Ripple patterns formed on Pt(111) through grazing incidence ion beam erosion coarsen rapidly. At and below 450 K coarsening of the patterns is athermal and kinetic, unrelated to diffusion and surface free ... [more ▼]

Ripple patterns formed on Pt(111) through grazing incidence ion beam erosion coarsen rapidly. At and below 450 K coarsening of the patterns is athermal and kinetic, unrelated to diffusion and surface free energy. Similar to the situation for sand dunes, coarsening takes place through annihilation reactions of mobile defects in the pattern. The defect velocity derived on the basis of a simple model agrees quantitatively with the velocity of monatomic steps illuminated by the ion beam. [less ▲]

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See detailAccurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
Tkatchenko, Alexandre UL; Scheffler, M.

in Physical Review Letters (2009), 102(7),

We present a parameter-free method for an accurate determination of long-range van der Waals interactions from mean-field electronic structure calculations. Our method relies on the summation of ... [more ▼]

We present a parameter-free method for an accurate determination of long-range van der Waals interactions from mean-field electronic structure calculations. Our method relies on the summation of interatomic C6 coefficients, derived from the electron density of a molecule or solid and accurate reference data for the free atoms. The mean absolute error in the C6 coefficients is 5.5% when compared to accurate experimental values for 1225 intermolecular pairs, irrespective of the employed exchange-correlation functional. We show that the effective atomic C6 coefficients depend strongly on the bonding environment of an atom in a molecule. Finally, we analyze the van der Waals radii and the damping function in the C6R-6 correction method for density-functional theory calculations. © 2009 The American Physical Society. [less ▲]

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See detailUniversality of Efficiency at Maximum Power
Esposito, Massimiliano UL; Lindenberg, Katja; Van den Broeck, Christian

in Physical Review Letters (2009), 102(13),

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See detailElectron-electron correlation in graphite: A combined angle-resolved photoemission and first-principles study
Grueneis, A.; Attaccalite, C.; Pichler, T. et al

in Physical Review Letters (2008), 100(3), 037601

The full three-dimensional dispersion of the pi bands, Fermi velocities, and effective masses are measured with angle-resolved photoemission spectroscopy and compared to first-principles calculations. The ... [more ▼]

The full three-dimensional dispersion of the pi bands, Fermi velocities, and effective masses are measured with angle-resolved photoemission spectroscopy and compared to first-principles calculations. The band structure by density-functional theory underestimates the slope of the bands and the trigonal warping effect. Including electron-electron correlation on the level of the GW approximation, however, yields remarkable improvement in the vicinity of the Fermi level. This demonstrates the breakdown of the independent electron picture in semimetallic graphite and points toward a pronounced role of electron correlation for the interpretation of transport experiments and double-resonant Raman scattering for a wide range of carbon based materials. [less ▲]

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See detailSuppression of Decoherence in Fast-Atom Diffraction at Surfaces
Aigner, F.; Simonovic, N.; Solleder, B. et al

in Physical Review Letters (2008), 101(25),

Scattering of fast neutral atoms with keV kinetic energies at alkali-halide surfaces under grazing angles displays intriguing diffraction patterns. The surprisingly strong persistence of quantum coherence ... [more ▼]

Scattering of fast neutral atoms with keV kinetic energies at alkali-halide surfaces under grazing angles displays intriguing diffraction patterns. The surprisingly strong persistence of quantum coherence despite the impulsive interaction with an environment at solid state density and elevated temperatures raises fundamental questions such as to the suppression of decoherence and of the quantum-to-classical crossover. We present an ab initio simulation of the quantum diffraction of fast helium beams at a LiF (100) surface in the < 110 > direction and compare with recent experimental diffraction data. From the quantitative reconstruction of diffraction images the vertical LiF-surface reconstruction, or buckling, can be determined. [less ▲]

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See detailSpiral growth and step edge barriers
Redinger, Alex UL; Ricken, Oliver; Kuhn, Philipp et al

in PHYSICAL REVIEW LETTERS (2008), 100(3),

The growth of spiral mounds containing a screw dislocation is compared to the growth of wedding cakes by two-dimensional nucleation. Using phase field simulations and homoepitaxial growth experiments on ... [more ▼]

The growth of spiral mounds containing a screw dislocation is compared to the growth of wedding cakes by two-dimensional nucleation. Using phase field simulations and homoepitaxial growth experiments on the Pt(111) surface we show that both structures attain the same large scale shape when a significant step-edge barrier suppresses interlayer transport. The higher vertical growth rate of the spiral mounds on Pt(111) reflects the different incorporation mechanisms for atoms in the top region and can be formally represented by an enhanced apparent step-edge barrier. [less ▲]

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See detailComment on "Huge Excitonic Effects in Layered Hexagonal Boron Nitride"
Wirtz, Ludger UL; Marini, Andrea; Gruning, Myrta et al

in Physical Review Letters (2008), 100(18),

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See detailDepletion-induced percolation in networks of nanorods
Schilling, Tanja UL; Jungblut, S.; Miller, M. A.

in Physical Review Letters (2007), 98(10),

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See detailVibrational properties of hexagonal boron nitride: Inelastic X-ray scattering and ab initio calculations
Serrano, J.; Bosak, A.; Arenal, R. et al

in Physical Review Letters (2007), 98(9), 095503

The phonon dispersion relations of bulk hexagonal boron nitride have been determined from inelastic x-ray scattering measurements and analyzed by ab initio calculations. Experimental data and calculations ... [more ▼]

The phonon dispersion relations of bulk hexagonal boron nitride have been determined from inelastic x-ray scattering measurements and analyzed by ab initio calculations. Experimental data and calculations show an outstanding agreement and reconcile the controversies raised by recent experimental data obtained by electron-energy loss spectroscopy and second-order Raman scattering. [less ▲]

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See detailExcitons in boron nitride nanotubes: Dimensionality effects
Wirtz, Ludger UL; Marini, A.; Rubio, A.

in Physical Review Letters (2006), 96(12), 126104

We show that the optical absorption spectra of boron nitride (BN) nanotubes are dominated by strongly bound excitons. Our first-principles calculations indicate that the binding energy for the first and ... [more ▼]

We show that the optical absorption spectra of boron nitride (BN) nanotubes are dominated by strongly bound excitons. Our first-principles calculations indicate that the binding energy for the first and dominant excitonic peak depends sensitively on the dimensionality of the system, varying from 0.7 eV in bulk hexagonal BN via 2.1 eV in the single sheet of BN to more than 3 eV in the hypothetical (2,2) tube. The strongly localized nature of this exciton dictates the fast convergence of its binding energy with increasing tube diameter towards the sheet value. The absolute position of the first excitonic peak is almost independent of the tube radius and system dimensionality. This provides an explanation for the observed "optical gap" constancy for different tubes and bulk hexagonal BN. [less ▲]

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See detailPotential energy landscape of monolayer-surface systems governed by repulsive lateral interactions: The case of (3 x 3)-I-Pt(111)
Tkatchenko, Alexandre UL; Batina, Nikola; Galvan, Marcelo

in PHYSICAL REVIEW LETTERS (2006), 97(3),

Combined density functional theory (DFT) and Monte Carlo (MC) approach is applied to study the potential energy landscape of four iodine atoms adsorbed on the Pt(111) surface in a (3x3) unit cell. Three ... [more ▼]

Combined density functional theory (DFT) and Monte Carlo (MC) approach is applied to study the potential energy landscape of four iodine atoms adsorbed on the Pt(111) surface in a (3x3) unit cell. Three critical points were identified: (3x3)-sym and (3x3)-asym, corresponding to structures well known from experimental studies, while the third one (3x3)-zigzag is a new structure not reported before. An interaction model fitted to DFT calculations allows us to explain the difference between arrangements of iodine monolayer in vacuum, air, and solution environments as a result of different repulsion regimes. [less ▲]

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See detailIsotropic-nematic interface and wetting in suspensions of colloidal platelets
van der Beek, D.; Reich, H.; van der Schoot, Paul et al

in Physical Review Letters (2006), 111(27), 7825-7835

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See detailComment on "thermal glass transition beyond the vogel-fulcher-tammann behavior for glass forming diglycidylether of bisphenol A".
Rivera, A.; Blochowicz, T.; Porokhonskyy, V. et al

in Physical Review Letters (2005), 94(12), 129603-129604

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See detailA Reply to the Comment by A. Rivera et al.
Krüger, Jan-Kristian UL; Britz, Thomas; Baller, Jörg UL et al

in Physical Review Letters (2005), 94

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See detailSelf-Poisoning of Crystal Nuclei in Hard-Rod Liquids
Schilling, Tanja UL; Frenkel, Daan

in Physical Review Letters (2004), 92(8),

We report a Monte Carlo study of the pathway for crystal nucleation in a fluid of hard, colloidal rods. In the earliest stages of nucleation, a lamellar crystallite forms. Subsequent thickening of this ... [more ▼]

We report a Monte Carlo study of the pathway for crystal nucleation in a fluid of hard, colloidal rods. In the earliest stages of nucleation, a lamellar crystallite forms. Subsequent thickening of this lamella is hampered by the fact that the top and bottom surfaces of this crystallite are preferentially covered by rods that align parallel to the surface. As a consequence, subsequent growth of individual crystals is stunted. Experimental evidence for such stunted crystal growth has recently been reported by Maeda and Maeda in experiments on suspensions of colloidal rods [Phys. Rev. Lett. 90, 018303 (2003)]. The simulations suggest that, in experiments, the growth of multilayer colloidal crystals can be selectively enhanced by the application of an external aligning field. [less ▲]

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See detailRange of magnetic correlations in nanocrystalline soft magnets
Michels, Andreas UL; Viswanath, R. N.; Barker, J. G. et al

in Physical Review Letters (2003), 91

We have obtained the magnetic field dependence of static ferromagnetic correlations in nanocrystalline electrodeposited Co and Ni by means of the correlation function of the spin misalignment, determined ... [more ▼]

We have obtained the magnetic field dependence of static ferromagnetic correlations in nanocrystalline electrodeposited Co and Ni by means of the correlation function of the spin misalignment, determined from small-angle neutron scattering data. The approach yields a correlation length lC, which is a measure for the spatial extent of inhomogeneities in the magnetization distribution. The correlation length depends strongly on the applied magnetic field with values ranging from 94 nm in nanocrystalline Co at low fields to about 15 nm at saturation. The results for lC indicate that in Co the main source of nonuniformity in the spin system is the anisotropy field of each individual crystallite, whereas in nanocrystalline Ni the main sources of spin disorder originate from twin faults or from the defect cores of grain boundaries. [less ▲]

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See detailThermal Glass Transition Beyond the Vogel-Fulcher-Tammann Behavior for Glass Forming Diglycidylether of Bisphenol A
Krüger, Jan-Kristian UL; Britz, Th; Baller, Jörg UL et al

in Physical Review Letters (2002), 89

For the low molecular weight fragile liquid diglycidyl ether of bisphenol A we report, based on Brillouin and dielectric spectroscopy, on a thermal glass transition where the relaxation time of the α ... [more ▼]

For the low molecular weight fragile liquid diglycidyl ether of bisphenol A we report, based on Brillouin and dielectric spectroscopy, on a thermal glass transition where the relaxation time of the α process does not go to infinity. Instead, the structural α relaxation disappears spontaneously at the transition point. That discontinuity in relaxation time coincides with a kink in the longitudinal hypersonic velocity and determines unambiguously the transition from the liquid to the glassy state. [less ▲]

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