Spectroscopic fingerprints of a surface Mott-Hubbard insulator: the case of SiC(0001)

We discuss the spectroscopic fingerprints that a surface Mott-Hubbard insulator should show at the intra-atomic level. The test case considered is that of the Si-terminated SiC(0001) sqrt{3}xsqrt{3} surface, which is known experimentally to be insulating. We argue that, due to the Mott-Hubbard phenomenon, spin unpaired electrons in the Si adatom dangling bonds are expected to give rise to a Si-2p core level spectrum with a characteristic three-peaked structure, as seen experimentally. This structure results from the joint effect of intra-atomic exchange, spatial anisotropy, and spin-orbit coupling. Auger intensities are also discussed.Comment: 4 pages, 2 figures, ECOSS-18 conferenc

Microscopic theory of vibronic dynamics in linear polyenes

We propose a novel approach to calculate dynamical processes at ultrafast time scale in molecules in which vibrational and electronic motions are strongly mixed. The relevant electronic orbitals and their interactions are described by a Hubbard model, while electron-phonon interaction terms account for the bond length dependence of the hopping and the change in ionic radii with valence charge. The latter term plays a crucial role in the non-adiabatic internal conversion process of the molecule. The time resolved photoelectron spectra are in good qualitative agreement with experiments.Comment: 3 figures, other comment

Dynamical chiral symmetry breaking in sliding nanotubes

We discovered in simulations of sliding coaxial nanotubes an unanticipated example of dynamical symmetry breaking taking place at the nanoscale. While both nanotubes are perfectly left-right symmetric and nonchiral, a nonzero angular momentum of phonon origin appears spontaneously at a series of critical sliding velocities, in correspondence with large peaks of the sliding friction. The non-linear equations governing this phenomenon resemble the rotational instability of a forced string. However, several new elements, exquisitely "nano" appear here, with the crucial involvement of Umklapp and of sliding nanofriction.Comment: To appear in PR

Faster annealing schedules for quantum annealing

New annealing schedules for quantum annealing are proposed based on the adiabatic theorem. These schedules exhibit faster decrease of the excitation probability than a linear schedule. To derive this conclusion, the asymptotic form of the excitation probability for quantum annealing is explicitly obtained in the limit of long annealing time. Its first-order term, which is inversely proportional to the square of the annealing time, is shown to be determined only by the information at the initial and final times. Our annealing schedules make it possible to drop this term, thus leading to a higher order (smaller) excitation probability. We verify these results by solving numerically the time-dependent Schrodinger equation for small size systemsComment: 10 pages, 5 figures, minor correction

Isothermal and cyclic oxidation at 1000 and 1100 deg C of four nickel-base alloys: NASA-TRW VIA, B-1900, 713C, and 738X

The isothermal and cyclic oxidation resistance of four cast Ni-base gamma + gamma prime alloys, NASA-TRW Via, B-1900, 713C, and 738X, was determined in still air at 1000 and 1100 C. The oxidation process was evaluated by specific sample weight change with time, sample thickness change, X-ray diffraction of the scales, and sample metallography. The behavior is discussed in terms of the Cr, Al, and refractory metal contents of the alloys

Static friction on the fly: velocity depinning transitions of lubricants in motion

The dragging velocity of a model solid lubricant confined between sliding periodic substrates exhibits a phase transition between two regimes, respectively with quantized and with continuous lubricant center-of-mass velocity. The transition, occurring for increasing external driving force F_ext acting on the lubricant, displays a large hysteresis, and has the features of depinning transitions in static friction, only taking place on the fly. Although different in nature, this phenomenon appears isomorphic to a static Aubry depinning transition in a Frenkel-Kontorova model, the role of particles now taken by the moving kinks of the lubricant-substrate interface. We suggest a possible realization in 2D optical lattice experiments.Comment: 5 pages, 4 figures, revtex, in print in Phys. Rev. Let

SiC(0001): a surface Mott-Hubbard insulator

We present ab-initio electronic structure calculations for the Si-terminated SiC(0001)$\sqrt{3}\times\sqrt{3}$ surface. While local density approximation (LDA) calculations predict a metallic ground state with a half-filled narrow band, Coulomb effects, included by the spin-polarized LDA+U method, result in a magnetic (Mott-Hubbard) insulator with a gap of 1.5 eV, comparable with the experimental value of 2.0 eV. The calculated value of the inter-site exchange parameter, J=30K, leads to the prediction of a paramagnetic Mott state, except at very low temperatures. The observed Si 2p surface core level doublet can naturally be explained as an on-site exchange splitting.Comment: RevTex, 4 pages, 4 eps-figure

Optimization by Quantum Annealing: Lessons from Simple Cases

This paper investigates the basic behavior and performance of simulated quantum annealing (QA) in comparison with classical annealing (CA). Three simple one dimensional case study systems are considered, namely a parabolic well, a double well, and a curved washboard. The time dependent Schr\"odinger evolution in either real or imaginary time describing QA is contrasted with the Fokker Planck evolution of CA. The asymptotic decrease of excess energy with annealing time is studied in each case, and the reasons for differences are examined and discussed. The Huse-Fisher classical power law of double well CA is replaced with a different power law in QA. The multi-well washboard problem studied in CA by Shinomoto and Kabashima and leading classically to a logarithmic annealing even in the absence of disorder, turns to a power law behavior when annealed with QA. The crucial role of disorder and localization is briefly discussed.Comment: 16 pages, 9 figure

The effects of trace impurities in coal-derived liquid fuels on deposition and accelerated high temperature corrosion of cast superalloys

The effects of trace metal impurities in coal-derived liquids on deposition, high temperature corrosion and fouling were examined. Alloys were burner rig tested from 800 to 1100 C and corrosion was evaluated as a function of potential impurities. Actual and doped fuel test were used to define an empirical life prediction equation. An evaluation of inhibitors to reduce or eliminate accelerated corrosion was made. Barium and strontium were found to limit attack. Intermittent application of the inhibitors or silicon additions were found to be effective techniques for controlling deposition without losing the inhibitor benefits. A computer program was used to predict the dew points and compositions of deposits. These predictions were confirmed in deposition test. The potential for such deposits to plug cooling holes of turbine airfoils was evaluated. Tests indicated that, while a potential problem exists, it strongly depended on minor impurity variations

Adiabatic dynamics in a spin-1 chain with uniaxial single-spin anisotropy

We study the adiabatic quantum dynamics of an anisotropic spin-1 XY chain across a second order quantum phase transition. The system is driven out of equilibrium by performing a quench on the uniaxial single-spin anisotropy, that is supposed to vary linearly in time. We show that, for sufficiently large system sizes, the excess energy after the quench admits a non trivial scaling behavior that is not predictable by standard Kibble-Zurek arguments for isolated critical points or extended critical regions. This emerges from a competing effect of many accessible low-lying excited states, inside the whole continuous line of critical points.Comment: 17 pages, 8 figures, published versio