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Electron-hole pair creation by an adsorbate incident on a metal surface is described using textit{ab initio} methods. The approach starts with standard first principles electronic structure theory, and proceeds to combine classical, quantum oscillator and time dependent density functional methods to provide a consistent description of the non-adiabatic energy transfer from adsorbate to substrate. Of particular interest is the conservation of the total energy at each level of approximation, and the importance of a spin transition as a function of the adsorbate/surface separation. Results are presented and discussed for H and D atoms incident on the Cu(111) surface.
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A method is presented for calculating electron-hole pair excitation due to an incident atom or molecule interacting with a metal surface. Energy loss is described using an textit{ab initio} approach that obtains a position-dependent friction coefficient for an adsorbate moving near a metal surface from a total energy pseudopotential calculation. A semi-classical forced oscillator model is constructed, using the same friction coefficient description of the energy loss, to describe excitation of the electron gas due to the incident molecule. This approach is applied to H and D atoms incident on a Cu(111) surface, and we obtain theoretical estimates of the `chemicurrents measured by Nienhaus et al [Phys. Rev. Lett. textbf{82}, 446 (1999)] for these atoms incident on the surface of a Schottky diode.
The morphology evolution of Si (100) surfaces under 1200 eV Ar+ ion bombardment at normal incidence with and without metal incorporation is presented. The formation of nanodot patterns is observed only when the stationary Fe concentration in the surface is above 8x10^14 cm^-2. This is interpreted in terms of an additional surface instability due to non-uniform sputtering in connection with metal enrichment at the nanodots. At low metal concentration smoothing dominates and pattern formation is thus inhibited. The transition from a k^-2 to a k^-4 behavior in the asymptotic power spectral density function supports the conclusion that ballistic smoothing and ion-enhanced viscous flow are the two dominant mechanisms of surface relaxation.
We consider accelerated black hole horizons with and without defects. These horizons appear in the $C$-metric solution to Einstein equations and in its generalization to the case where external fields are present. These solutions realize a variety of physical processes, from the decay of a cosmic string by a black hole pair nucleation to the creation of a black hole pair by an external electromagnetic field. Here, we show that such geometries exhibit an infinite set of symmetries in their near horizon region, generalizing in this way previous results for smooth isolated horizons. By considering the limit close to both the black hole and the acceleration horizons, we show that a sensible set of asymptotic boundary conditions gets preserved by supertranslation and superrotation transformations. By acting on the geometry with such transformations, we derive the superrotated, supertranslated version of the $C$-metric and compute the associated conserved charges.
The spectroscopic characteristics of systems with adsorbed d impurities on noble metal surfaces should depend on the number and geometric arrangement of the adsorbed atoms and also on their d band filling. Recent experiments using scanning tunneling microscopy have probed the electronic structure of all 3d transition metal impurities and also of Co dimers adsorbed on Au(111), providing a rich variety of results. In this contribution we correlate those experimental results with ab-initio calculations and try to establish necessary conditions for observing a Kondo resonance when using the single impurity Anderson model. We find that the relevant orbitals at the STM tip position, when it is on top of an impurity, are the dThe spectroscopic characteristics of systems with adsorbed d impurities on noble metal surfaces should depend on the number and geometric arrangement of the adsorbed atoms and also on their d band filling. Recent experiments using scanning tunneling microscopy have probed the electronic structure of all 3d transition metal impurities and also of Co dimers adsorbed on Au(111), providing a rich variety of results. In this contribution we correlate those experimental results with ab-initio calculations and try to establish necessary conditions for observing a Kondo resonance when using the single impurity Anderson model. We find that the relevant orbitals at the STM tip position, when it is on top of an impurity, are the d orbitals with m=0 and that the energy of these levels with respect to the Fermi energy determines the possibility of observing a spectroscopic feature due to the impurity. orbitals with m=0 and that the energy of these levels with respect to the Fermi energy determines the possibility of observing a spectroscopic feature due to the impurity.
We study the Fermi-Hubbard model in the strongly correlated Mott phase under the influence of a harmonically oscillating electric field, e.g., a pump laser. In the Peierls representation, this pump field can be represented as an oscillating phase of the hopping rate $J(t)$, such that the effective time-averaged rate $bar J$ is reduced, i.e., switching the pump laser suddenly is analogous to a quantum quench. Apart from this time-averaged rate $bar J$, it is well known that the oscillating component of $J(t)$ can resonantly create particle-hole pairs if the pump frequency $omega_{rm pump}$ equals (or a little exceeds) the Mott gap. In addition, we find that it is possible to create multiple pairs if $omega_{rm pump}$ is near an integer multiple of the gap. These findings should be relevant for pump-probe experiments.
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