Direct resolution of unoccupied states in solids via two photon photoemission

Non-linear effects in photoemission are shown to open a new access to the band structure of unoccupied states in solids, totally different from hitherto used photoemission spectroscopy. Despite its second-order nature, strong resonant transitions occur, obeying exact selection rules of energy, crystal symmetry, and momentum. Ab-initio calculations are used to demonstrate that such structures are present in low-energy laser spectroscopy experimental measurements on Si previously published. Similar resonances are expected in ultraviolet angle-resolved photoemission spectra, as shown in a model calculation on Al.Comment: 12 pages, including 4 figure

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

Dynamical polarization of graphene under strain

We study the dependence of the plasmon dispersion relation of graphene on applied uniaxial strain. Besides electron correlation at the RPA level, we also include local field effects specific for the honeycomb lattice. As a consequence of the two-band character of the electronic band structure, we find two distinct plasmon branches. We recover the square-root behavior of the low-energy branch, and find a nonmonotonic dependence of the strain-induced modification of its stiffness, as a function of the wavevector orientation with respect to applied strain.Comment: Phys. Rev. B, accepte

Band Mapping in One-Step Photoemission Theory: Multi-Bloch-Wave Structure of Final States and Interference Effects

A novel Bloch-waves based one-step theory of photoemission is developed within the augmented plane wave formalism. Implications of multi-Bloch-wave structure of photoelectron final states for band mapping are established. Interference between Bloch components of initial and final states leads to prominent spectral features with characteristic frequency dispersion experimentally observed in VSe_2 and TiTe_2. Interference effects together with a non-free-electron nature of final states strongly limit the applicability of the common direct transitions band mapping approach, making the tool of one-step analysis indispensable.Comment: 4 jpg figure

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

Field effect on the impact ionization rate in semiconductors

Impact ionization plays a crucial role for electron transport in semiconductors at high electric fields. We derive appropriate quantum kinetic equations for electron transport in semiconductors within linear response theory. The field-dependent collision integral is evaluated for the process of impact ionization. A known, essentially analytical result is reproduced within the parabolic band approximation [W. Quade , Phys. Rev. B 50, 7398 (1994)]. Based on the numerical results for zero field strengths but realistic band structures, a fit formula is proposed for the respective field-dependent impact ionization rate. Explicit results are given for GaAs, Si, GaN, ZnS, and SrS. (C) 2000 American Institute of Physics. [S0021-8979(00)03002-4].87278178

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.