Fast helium atoms diffracted at alkali-halide surfaces under grazing angles of incidence exhibit intriguing diffraction patterns. The persistence of quantum coherence is remarkable, considering high surface temperatures and high (keV) kinetic energies of the incident atoms. Dissipative and decohering effects such as the momentum transfer between the incident helium atoms and the surface influence the diffraction patterns and control the width of the diffraction peaks, but they are weak enough to preserve the visibility of the diffration patterns. We perform an ab initio simulation of the quantum diffraction of fast helium beams at a LiF (100) surface in the (110) direction. Our results agree well with recent experimental diffraction data.
Scattering of fast neutral atoms with keV kinetic energies at alkali-halide surfaces under grazing angles displays intriguing diffraction patterns (Schuller, Wethekam and Winter 2007, Roisseau et al. 2007). In spite of the impulsive interaction with a surface at elevated temperature, which results in phonon excitation, quantum coherence evidently persists. To quantitatively study this remarkable survival of coherence, 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. Decoherence is analyzed employing a quantum trajectory Monte Carlo method (Minami, Reinhold and Burgdorfer 2003), calculating the ensemble average over solutions of a stochastic linear Schrodinger equation. The evolution of the atomic wavepacket is governed by a sequence of stochastic collisions and continuous propagation in the He-LiF surface potential. We find near-perfect agreement between the resulting diffraction patterns and experimental results (Schuller, Wethekam and Winter 2007) without using any adjustable parameters. The question, whether the LiF surface features “buckling”, (i.e. vertical surface reconstruction where the F atoms are displaced relative to the Li atoms) has been addressed in the past (de Wette, Kress and Schroder 1985). However, experimental uncertainties were of the same order as the displacement amplitude itself. In atom-surface diffraction at a grazing angle, surface reconstruction drastically changes the diffraction patterns. By comparison of numerical and experimental results, the buckling amplitude can be determined with unprecedented accuracy.
We simulate the electron transmission through insulating Mylar (polyethylene terephthalate, or PET) capillaries. We show that the mechanisms underlying the recently discovered electron guiding are fundamentally different from those for ion guiding. Quantum reflection and multiple near-forward scattering rather than the self-organized charge up are key to the transmission along the capillary axis irrespective of the angle of incidence. We find surprisingly good agreement with recent data. Our simulation suggests that electron guiding should also be observable for metallic capillaries.
M v 2p of the projectile.For grazing incidence where the normal component v ⊥ is small compared to the parallel component, v ⊥ ≪ v , we havesuch that penetration of the projectile into deeper layers of the solid can be ruled out.
We study spin-dependent scattering and transport of low energy electrons (≤ 500 eV) through metals employing a classical transport theory within which electron trajectories are simulated as a sequence of stochastic scattering events. Elastic as well as spin-dependent inelastic processes are included in our model simulating the complete secondary electron cascade. We apply our model to spin-polarization measurements of electrons emitted from magnetized Fe after impact of unpolarized primary electrons. We find good agreement with experimental data.
First time-resolved photoemission experiments employing attosecond streaking of electrons emitted by an XUV pump pulse and probed by a few-cycle NIR pulse found a time delay of about 100 attoseconds between photoelectrons from the conduction band and those from the 4f core level of tungsten. We present a microscopic simulation of the emission time and energy spectra employing a classical transport theory. Emission spectra and streaking images are well reproduced. Different contributions to the delayed emission of core electrons are identified: larger emission depth, slowing down by inelastic scattering processes, and possibly, energy dependent deviations from the free-electron dispersion. We find delay times near the lower bound of the experimental data.
Quantum diffraction of fast atoms scattered from the topmost layer of surfaces under grazing angles of incidence can be employed for the analysis of detailed structural properties of insulator surfaces. From comparison of measured and calculated diffraction patterns we deduce the rumpling of the topmost surface layer of LiF(001) (i.e., an inward shift of Li${}^{+}$ ions with respect to ${\mathrm{F}}^{\ensuremath{-}}$ ions). The effect of thermal vibrations on the measurement of rumpling is accounted for by ab initio calculations of the mean-square vibrational amplitudes of surface ions. At room temperature this leads to a reduction of the apparent rumpling by 0.008 \AA{}. We then obtain a rumpling of ($0.05\ifmmode\pm\else\textpm\fi{}0.04$) \AA{}, which improves its accuracy achieved in previous work.
Diffraction of fast helium atoms at alkali-halide surfaces under grazing angles of incidence shows intriguing diffraction patterns. The persistence of quantum coherence is remarkably strong, even though high surface temperatures and high (keV) kinetic energies of the incident atoms would strongly suggest the dominance of dissipative and decohering processes. The main source of decoherence is the excitation or absorption of surface vibrations upon impact. The momentum transfer between the surface and the incident helium atom depends on the amplitude of the thermal vibrations of the surface atoms and the energy of the incident particle. 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.
Spin-dependent transport of low-energy electrons $(\ensuremath{\leqslant}500\phantom{\rule{0.3em}{0ex}}\mathrm{eV})$ through metals is studied using Monte Carlo simulations which employ collision kernels constructed from microscopic response functions and spin density of states calculated with the density functional full-potential linearized augmented plane wave method. Trajectories of electrons are simulated as sequences of stochastic elastic and inelastic scattering events including spin-dependent processes. We apply the present description to the spin-polarized electron emission induced by the interaction of an unpolarized electron beam with magnetic Fe. Good agreement with experimental data is found.