Perpendicular transport properties of YBa_2Cu_3O_{7-\delta}/PrBa_2Cu_3O_{7-\delta} superlattices

The coupling between the superconducting planes of YBa2Cu3O{7-\delta}/ PrBa2Cu3O{7-\delta} superlattices has been measured by c-axis transport. We show that only by changing the thickness of the superconducting YBa2Cu3O{7-\delta} layers, it is possible to switch between quasi-particle and Josephson tunneling. From our data we deduce a low temperature c-axis coherence length of 0.27 nm.Comment: Presented at LT22, contains 2 pages and 2 figures. to appear in Physica

Nanomechanics of a Hydrogen Molecule Suspended between Two Equally Charged Tips

Geometric configuration and energy of a hydrogen molecule centered between two point-shaped tips of equal charge are calculated with the variational quantum Monte-Carlo (QMC) method without the restriction of the Born-Oppenheimer (BO) approximation. Ground state nuclear distribution, stability, and low vibrational excitation are investigated. Ground state results predict significant deviations from the BO treatment that is based on a potential energy surface (PES) obtained with the same QMC accuracy. The quantum mechanical distribution of molecular axis direction and bond length at a sub-nanometer level is fundamental for understanding nanomechanical dynamics with embedded hydrogen. Because of the tips' arrangement, cylindrical symmetry yields a uniform azimuthal distribution of the molecular axis vector relative to the tip-tip axis. With approaching tips towards each other, the QMC sampling shows an increasing loss of spherical symmetry with the molecular axis still uniformly distributed over the azimuthal angle but peaked at the tip-tip direction for negative tip charge while peaked at the equatorial plane for positive charge. This directional behavior can be switched between both stable configurations by changing the sign of the tip charge and by controlling the tip-tip distance. This suggests an application in the field of molecular machines.Comment: 20 pages, 10 figure

Lifetimes of Shockley electrons and holes at the Cu(111) surface

A theoretical many-body analysis is presented of the electron-electron inelastic lifetimes of Shockley electrons and holes at the (111) surface of Cu. For a description of the decay of Shockley states both below and above the Fermi level, single-particle wave functions have been obtained by solving the Schr\"odinger equation with the use of an approximate one-dimensional pseudopotential fitted to reproduce the correct bulk energy bands and surface-state dispersion. A comparison with previous calculations and experiment indicates that inelastic lifetimes are very sensitive to the actual shape of the surface-state single-particle orbitals beyond the $\bar\Gamma$ (${\bf k}_\parallel=0$) point, which controls the coupling between the Shockley electrons and holes.Comment: 4 pages, 3 figures, to appear in Phys. Rev.

Two-particle photoemission from strongly correlated systems: A dynamical-mean field approach

We study theoretically the simultaneous, photo-induced two-particle excitations of strongly correlated systems on the basis of the Hubbard model. Under certain conditions specified in this work, the corre- sponding transition probability is related to the two-particle spectral function which we calculate using three different methods: the dynamical-mean field theory combined with quantum Monte Carlo (DMFT- QMC) technique, the first order perturbation theory and the ladder approximations. The results are analyzed and compared for systems at the verge of the metal-insulator transitions. The dependencies on the electronic correlation strength and on doping are explored. In addition, the account for the orbital degeneracy allows an insight into the influence of interband correlations on the two particle excitations. A suitable experimental realization is discussed.Comment: 25 pp, 10 figs. to be published in PR

Valence band photoemission from the GaN(0001) surface

A detailed investigation by one-step photoemission calculations of the GaN(0001)-(1x1) surface in comparison with recent experiments is presented in order to clarify its structural properties and electronic structure. The discussion of normal and off-normal spectra reveals through the identified surface states clear fingerprints for the applicability of a surface model proposed by Smith et al. Especially the predicted metallic bonds are confirmed. In the context of direct transitions the calculated spectra allow to determine the valence band width and to argue in favor of one of two theoretical bulk band structures. Furthermore a commonly used experimental method to fix the valence band maximum is critically tested.Comment: 8 pages, 11 eps files, submitted to PR

c-Axis tunneling in YBa2Cu3O7-\delta/PrBa2Cu3O7-\delta superlattices

In this work we report c-axis conductance measurements done on a superlattice based on a stack of 2 layers YBa2Cu3O{7-\delta} and 7 layers PrBa2Cu3O{7-\delta} (2:7). We find that these quasi-2D structures show no clear superconducting coupling along the c-axis. Instead, we observe tunneling with a gap of \Delta_c=5.0\pm 0.5 meV for the direction perpendicular to the superconducting planes. The conductance spectrum show well defined quasi-periodic structures which are attributed to the superlattice structure. From this data we deduce a low temperature c-axis coherence length of \xi_c=0.24\pm 0.03 nm.Comment: 15 pages, 5 figures. To appear in Phys.Rev.

Variational quantum Monte Carlo calculations for solid surfaces

Quantum Monte Carlo methods have proven to predict atomic and bulk properties of light and non-light elements with high accuracy. Here we report on the first variational quantum Monte Carlo (VMC) calculations for solid surfaces. Taking the boundary condition for the simulation from a finite layer geometry, the Hamiltonian, including a nonlocal pseudopotential, is cast in a layer resolved form and evaluated with a two-dimensional Ewald summation technique. The exact cancellation of all Jellium contributions to the Hamiltonian is ensured. The many-body trial wave function consists of a Slater determinant with parameterized localized orbitals and a Jastrow factor with a common two-body term plus a new confinement term representing further variational freedom to take into account the existence of the surface. We present results for the ideal (110) surface of Galliumarsenide for different system sizes. With the optimized trial wave function, we determine some properties related to a solid surface to illustrate that VMC techniques provide standard results under full inclusion of many-body effects at solid surfaces.Comment: 9 pages with 2 figures (eps) included, Latex 2.09, uses REVTEX style, submitted to Phys. Rev.

Role of Interfaces in the Proximity Effect in Anisotropic Superconductors

We report measurements of the critical temperature of YBCO-Co doped YBCO Superconductor-Normal bilayer films. Depending on the morphology of the S-N interface, the coupling between S and N layers can be turned on to depress the critical temperature of S by tens of degrees, or turned down so the layers appear almost totally decoupled. This novel effect can be explained by the mechanism of quasiparticle transmission into an anisotropic superconductor.Comment: 13 pages, 3 figure

Photoemission Beyond the Sudden Approximation

The many-body theory of photoemission in solids is reviewed with emphasis on methods based on response theory. The classification of diagrams into loss and no-loss diagrams is discussed and related to Keldysh path-ordering book-keeping. Some new results on energy losses in valence-electron photoemission from free-electron-like metal surfaces are presented. A way to group diagrams is presented in which spectral intensities acquire a Golden-Rule-like form which guarantees positiveness. This way of regrouping should be useful also in other problems involving spectral intensities, such as the problem of improving the one-electron spectral function away from the quasiparticle peak.Comment: 18 pages, 11 figure

Energetic and spatial bonding properties from angular distributions of ultraviolet photoelectrons: application to the GaAs(110) surface

Angle-resolved ultraviolet photoemission spectra are interpreted by combining the energetics and spatial properties of the contributing states. One-step calculations are in excellent agreement with new azimuthal experimental data for GaAs(110). Strong variations caused by the dispersion of the surface bands permit an accurate mapping of the electronic structure. The delocalization of the valence states is discussed analogous to photoelectron diffraction. The spatial origin of the electrons is determined, and found to be strongly energy dependent, with uv excitation probing the bonding region.Comment: 5 pages, 3 figures, submitted for publicatio