Electron--Electron Scattering in Quantum Wires and it's Possible Suppression due to Spin Effects

A microscopic picture of electron-electron pair scattering in single mode quantum wires is introduced which includes electron spin. A new source of `excess' noise for hot carriers is presented. We show that zero magnetic field `spin' splitting in quantum wires can lead to a dramatic `spin'-subband dependence of electron--electron scattering, including the possibility of strong suppression. As a consequence extremely long electron coherence lengths and new spin-related phenomena are predicted. Since electron bands in III-V semiconductor quantum wires are in general spin-split in zero applied magnetic field, these new transport effects are of general importance.Comment: 11 pages, LaTeX and APS-RevteX 2, Rep.No. GF66,Figures from author, Physical Review Letters, scheduled for 7 June 199

Chemical Raman Enhancement of Organic Adsorbates on Metal Surfaces

Using a combination of first-principles theory and experiments, we provide a quantitative explanation for chemical contributions to surface-enhanced Raman spectroscopy for a well-studied organic molecule, benzene thiol, chemisorbed on planar Au(111) surfaces. With density functional theory calculations of the static Raman tensor, we demonstrate and quantify a strong mode-dependent modification of benzene thiol Raman spectra by Au substrates. Raman active modes with the largest enhancements result from stronger contributions from Au to their electron-vibron coupling, as quantified through a deformation potential, a well-defined property of each vibrational mode. A straightforward and general analysis is introduced that allows extraction of chemical enhancement from experiments for specific vibrational modes; measured values are in excellent agreement with our calculations.Comment: 5 pages, 4 figures and Supplementary material included as ancillary fil

Electronic, vibrational, and thermodynamic properties of ZnS (zincblende and rocksalt structure)

We have measured the specific heat of zincblende ZnS for several isotopic compositions and over a broad temperature range (3 to 1100 K). We have compared these results with calculations based on ab initio electronic band structures, performed using both LDA and GGA exchange- correlation functionals. We have compared the lattice dynamics obtained in this manner with experimental data and have calculated the one-phonon and two-phonon densities of states. We have also calculated mode Grueneisen parameters at a number of high symmetry points of the Brillouin zone. The electronic part of our calculations has been used to investigate the effect of the 3d core electrons of zinc on the spin-orbit splitting of the top valence bands. The effect of these core electrons on the band structure of the rock salt modification of ZnS is also discussed.Comment: 33pages, 16 Figures, submitted to Phys. Rev.

Comparison of Bond Character in Hydrocarbons and Fullerenes

We present a comparison of the bond polarizabilities for carbon-carbon bonds in hydrocarbons and fullerenes, using two different models for the fullerene Raman spectrum and the results of Raman measurements on ethane and ethylene. We find that the polarizabilities for single bonds in fullerenes and hydrocarbons compare well, while the double bonds in fullerenes have greater polarizability than in ethylene.Comment: 7 pages, no figures, uses RevTeX. (To appear in Phys. Rev. B.

Fermi surface of MoO2 studied by angle-resolved photoemission spectroscopy, de Haas-van Alphen measurements, and electronic structure calculations

A comprehensive study of the electronic properties of monoclinic MoO2 from both an experimental and a theoretical point of view is presented. We focus on the investigation of the Fermi body and the band structure using angle resolved photoemission spectroscopy, de Haas-van Alphen measurements, and electronic structure calculations. For the latter, the new full-potential augmented spherical wave (ASW) method has been applied. Very good agreement between the experimental and theoretical results is found. In particular, all Fermi surface sheets are correctly identified by all three approaches. Previous controversies concerning additional hole-like surfaces centered around the Z- and B-point could be resolved; these surfaces were an artefact of the atomic-sphere approximation used in the old calculations. Our results underline the importance of electronic structure calculations for the understanding of MoO2 and the neighbouring rutile-type early transition-metal dioxides. This includes the low-temperature insulating phases of VO2 and NbO2, which have crystal structures very similar to that of molybdenum dioxide and display the well-known prominent metal-insulator transitions.Comment: 17 pages, 21 figures, more information at http://www.physik.uni-augsburg.de/~eyert

Molecular dynamics simulations for the prediction of the dielectric spectra of alcohols, glycols, and monoethanolamine

The response of molecular systems to electromagnetic radiation in the microwave region (0.3–300 GHz) has been principally studied experimentally, using broadband dielectric spectroscopy. However, relaxation times corresponding to reorganisation of molecular dipoles due to their interaction with electromagnetic radiation at microwave frequencies are within the scope of modern molecular simulations. In this work, fluctuations of the total dipole moment of a molecular system, obtained through molecular dynamics simulations, are used to determine the dielectric spectra of water, a series of alcohols and glycols, and monoethanolamine. Although the force fields employed in this study have principally been developed to describe thermodynamic properties, most them give fairly good predictions of this dynamical property for these systems. However, the inaccuracy of some models and the long simulation times required for the accurate estimation of the static dielectric constant can sometimes be problematic. We show that the use of the experimental value for the static dielectric constant in the calculations, instead of the one predicted by the different models, yields satisfactory results for the dielectric spectra, and hence the heat absorbed from microwaves, avoiding the need for extraordinarily long simulations or re-calibration of molecular models

Optical Properties of the Rubidium and Cesium Halides in the Extreme Ultraviolet

The absorption spectra of evaporated thin films of all rubidium and cesium halides in the 50- to 250-eV region are reported. In this range, transitions from the 3d shell of Rb+ and from the 4d and 4p shells of Cs+ can be seen, as well as some transitions from inner shells of the halogen ions. Besides the absorption fine structure near the threshold for inner-shell transitions, broad absorption structure is observed and explained as due to d→f continuum transitions. The number of effective electrons whose oscillator strength has been exhausted in our spectral region has been computed from the absorption data; it is particularly strong for materials containing either Cs or I. Differences in the spectra of materials with NaCl and with CsCl structure are discussed. The measurements were performed using the DESY electron synchrotron as a light source

Interband electron Raman scattering in a quantum wire in a transverse magnetic field

Electron Raman scattering (ERS) is investigated in a parabolic semiconductor quantum wire in a transverse magnetic field neglecting by phonon-assisted transitions. The ERS cross-section is calculated as a function of a frequency shift and magnetic field. The process involves an interband electronic transition and an intraband transition between quantized subbands. We analyze the differential cross-section for different scattering configurations. We study selection rules for the processes. Some singularities in the Raman spectra are found and interpreted. The scattering spectrum shows density-of-states peaks and interband matrix elements maximums and a strong resonance when scattered frequency equals to the "hybrid" frequency or confinement frequency depending on the light polarization. Numerical results are presented for a GaAs/AlGaAs quantum wire.Comment: 8 pages, 5 figure

Layer dependent band dispersion and correlations using tunable Soft X-ray ARPES

Soft X-ray Angle-Resolved Photoemission Spectroscopy is applied to study in-plane band dispersions of Nickel as a function of probing depth. Photon energies between 190 and 780 eV were used to effectively probe up to 3-7 layers. The results show layer dependent band dispersion of the Delta_2 minority-spin band which crosses the Fermi level in 3 or more layers, in contrast to known top 1-2 layers dispersion obtained using ultra-violet rays. The layer dependence corresponds to an increased value of exchange splitting and suggests reduced correlation effects in the bulk compared to the surface.Comment: 7 pages, 3 figures Revised text and figur