80 research outputs found
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
Electron scattering states at solid surfaces calculated with realistic potentials
Scattering states with LEED asymptotics are calculated for a general
non-muffin tin potential, as e.g. for a pseudopotential with a suitable barrier
and image potential part. The latter applies especially to the case of low
lying conduction bands. The wave function is described with a reciprocal
lattice representation parallel to the surface and a discretization of the real
space perpendicular to the surface. The Schroedinger equation leads to a system
of linear one-dimensional equations. The asymptotic boundary value problem is
confined via the quantum transmitting boundary method to a finite interval. The
solutions are obtained basing on a multigrid technique which yields a fast and
reliable algorithm. The influence of the boundary conditions, the accuracy and
the rate of convergence with several solvers are discussed. The resulting
charge densities are investigated.Comment: 5 pages, 4 figures, copyright and acknowledgment added, typos etc.
correcte
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
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
() 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
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
Impact Ionization in ZnS
The impact ionization rate and its orientation dependence in k space is
calculated for ZnS. The numerical results indicate a strong correlation to the
band structure. The use of a q-dependent screening function for the Coulomb
interaction between conduction and valence electrons is found to be essential.
A simple fit formula is presented for easy calculation of the energy dependent
transition rate.Comment: 9 pages LaTeX file, 3 EPS-figures (use psfig.sty), accepted for
publication in PRB as brief Report (LaTeX source replaces raw-postscript
file
Perspective: Chemical reactions in ionic liquids monitored through the gas (vacuum)/liquid interface
- …