Confinement-induced Berry phase and helicity-dependent photocurrents

The photocurrent in an optically active metal is known to contain a component that switches sign with the helicity of the incident radiation. At low frequencies, this current depends on the orbital Berry phase of the Bloch electrons via the "anomalous velocity" of Karplus and Luttinger. We consider quantum wells in which the parent material, such as GaAs, is not optically active and the relevant Berry phase only arises as a result of quantum confinement. Using an envelope approximation that is supported by numerical tight-binding results, it is shown that the Berry phase contribution is determined for realistic wells by a cubic Berry phase intrinsic to the bulk material, the well width, and the well direction. These results for the magnitude of the Berry-phase effect suggest that it may already have been observed in quantum well experiments.Comment: 4 pages, 2 figure

The Radial Extent and Warp of the Ionized Galactic Disk. II. A Likelihood Analysis of Radio-Wave Scattering Toward the Anticenter

We use radio-wave scattering data to constrain the distribution of ionized gas in the outer Galaxy. Like previous models, our model for the H II disk includes parameters for the radial scale length and scale height of the H II, but we allow the H II disk to warp and flare. Our model also includes the Perseus arm. We use a likelihood analysis on 11 extragalactic sources and 7 pulsars. Scattering in the Perseus arm is no more than 60% of the level contributed by spiral arms in the inner Galaxy, equivalent to a 1 GHz scattering diameter of 1.5 mas. Our analysis favors an unwarped, nonflaring disk with a 1 kpc scale height, though this may reflect the non-uniform and coarse coverage provided by the available data. The lack of a warp indicates that VLBI observations near 1 GHz with an orbiting station having baseline lengths of a few Earth diameters will not be affected by interstellar scattering at Galactic latitudes |b| ~ 15 degrees. The radial scale length is 15--20 kpc, but the data cannot distinguish between a gradual decrease in the electron density and a truncated distribution. We favor a truncated one, because we associate the scattering with massive star formation, which is also truncated near 20 kpc. The distribution of electron density turbulence decreases more rapidly with Galactocentric distance than does the hydrogen distribution. Alternate ionizing and turbulent agents---the intergalactic ionizing flux and satellite galaxies passing through the disk---do not contribute significantly to scattering. We cannot exclude the possibility that a largely ionized, but quiescent disk extends to >~ 100 kpc, similar to that for some Ly-alpha absorbers.Comment: 34 pages, LaTeX2e with AASTeX aaspp4 macro, 9 figures in 9 PostScript files, accepted for publication in Ap

Polarization dependence of x-ray absorption spectra in Na_xCoO_2

In order to shed light on the electronic structure of Na_xCoO_2, and motivated by recent Co L-edge X-ray absorption spectra (XAS) experiments with polarized light, we calculate the electronic spectrum of a CoO_6 cluster including all interactions between 3d orbitals. We obtain the ground state for two electronic occupations in the cluster that correspond nominally to all O in the O^{-2} oxidation state, and Co^{+3} or Co^{+4}. Then, all excited states obtained by promotion of a Co 2p electron to a 3d electron, and the corresponding matrix elements are calculated. A fit of the observed experimental spectra is good and points out a large Co-O covalency and cubic crystal field effects, that result in low spin Co 3d configurations. Our results indicate that the effective hopping between different Co atoms plays a major role in determining the symmetry of the ground state in the lattice. Remaining quantitative discrepancies with the XAS experiments are expected to come from composition effects of itineracy in the ground and excited states.Comment: 10 pages, 4 figure

Interface hole-doping in cuprate-titanate superlattices

The electronic structure of interfaces between YBa$_2$Cu$_3$O$_6$ and SrTiO$_3$ is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). We find a metallic state in cuprate/titanate heterostructures with the hole carriers concentrated substantially in the CuO$_2$-layers and in the first interface TiO$_2$ and SrO planes. This effective interface doping appears due to the polarity of interfaces, caused by the first incomplete copper oxide unit cell. Interface-induced high pre-doping of CuO$_2$-layers is a key mechanism controlling the superconducting properties in engineered field-effect devices realized on the basis of cuprate/titanate superlattices.Comment: 5 pages, 5 figure

Extended Huckel theory for bandstructure, chemistry, and transport. II. Silicon

In this second paper, we develop transferable semi-empirical parameters for the technologically important material, silicon, using Extended Huckel Theory (EHT) to calculate its electronic structure. The EHT-parameters areoptimized to experimental target values of the band dispersion of bulk-silicon. We obtain a very good quantitative match to the bandstructure characteristics such as bandedges and effective masses, which are competitive with the values obtained within an $sp^3 d^5 s^*$ orthogonal-tight binding model for silicon. The transferability of the parameters is investigated applying them to different physical and chemical environments by calculating the bandstructure of two reconstructed surfaces with different orientations: Si(100) (2x1) and Si(111) (2x1). The reproduced $\pi$- and $\pi^*$-surface bands agree in part quantitatively with DFT-GW calculations and PES/IPES experiments demonstrating their robustness to environmental changes. We further apply the silicon parameters to describe the 1D band dispersion of a unrelaxed rectangular silicon nanowire (SiNW) and demonstrate the EHT-approach of surface passivation using hydrogen. Our EHT-parameters thus provide a quantitative model of bulk-silicon and silicon-based materials such as contacts and surfaces, which are essential ingredients towards a quantitative quantum transport simulation through silicon-based heterostructures.Comment: 9 pages, 9 figure

Fermi Surface Properties of Low Concentration Cex_{x}La1−x_{1-x}B6_{6}: dHvA

The de Haas-van Alphen effect is used to study angular dependent extremal areas of the Fermi Surfaces (FS) and effective masses of Ce$_{x}$La$_{1-x}$B$_{6}$ alloys for $x$ between 0 and 0.05. The FS of these alloys was previously observed to be spin polarized at low Ce concentration ($x$ = 0.05). This work gives the details of the initial development of the topology and spin polarization of the FS from that of unpolarized metallic LaB$_{6}$ to that of spin polarized heavy Fermion CeB$_{6}$ .Comment: 7 pages, 9 figures, submitted to PR

Two-Dimensional Confinement of 3d1 Electrons in LaTiO3/LaAlO3 Multilayers

We report spectroscopic ellipsometry measurements of the anisotropy of the interband transitions parallel and perpendicular to the planes of (LaTiO3)n(LaAlO3)5 multilayers with n = 1-3. These provide direct information about the electronic structure of the two-dimensional (2D) 3d^1 state of the Ti ions. In combination with LDA+U calculations, we suggest that 2D confinement in the TiO2 slabs lifts the degeneracy of the t_{2g} states leaving only the planar d_xy orbitals occupied. We outline that these multilayers can serve as a model system for the study of the t_{2g} 2D Hubbard model.Comment: 7 pages, 4 figures. Accepted for publication in Phys. Rev. Let

Ferromagnetism in the Mott insulator Ba2NaOsO6

Results are presented of single crystal structural, thermodynamic, and reflectivity measurements of the double-perovskite Ba2NaOsO6. These characterize the material as a 5d^1 ferromagnetic Mott insulator with an ordered moment of ~0.2 Bohr magnetons per formula unit and TC = 6.8(3) K. The magnetic entropy associated with this phase transition is close to Rln2, indicating that the quartet groundstate anticipated from consideration of the crystal structure is split, consistent with a scenario in which the ferromagnetism is associated with orbital ordering.Comment: 5 pages, 5 figures, added reference

Transfer and scattering of wave packets by a nonlinear trap

In the framework of a one-dimensional model with a tightly localized self-attractive nonlinearity, we study the formation and transfer (dragging) of a trapped mode by "nonlinear tweezers", as well as the scattering of coherent linear wave packets on the stationary localized nonlinearity. The use of the nonlinear trap for the dragging allows one to pick up and transfer the relevant structures without grabbing surrounding "garbage". A stability border for the dragged modes is identified by means of of analytical estimates and systematic simulations. In the framework of the scattering problem, the shares of trapped, reflected, and transmitted wave fields are found. Quasi-Airy stationary modes with a divergent norm, that may be dragged by the nonlinear trap moving at a constant acceleration, are briefly considered too.Comment: Phys. Rev. E in pres

A tight binding model for water

We demonstrate for the first time a tight binding model for water incorporating polarizable anions. A novel aspect is that we adopt a "ground up" approach in that properties of the monomer and dimer only are fitted. Subsequently we make predictions of the structure and properties of hexamer clusters, ice-XI and liquid water. A particular feature, missing in current tight binding and semiempirical hamiltonians, is that we reproduce the almost two-fold increase in molecular dipole moment as clusters are built up towards the limit of bulk liquid. We concentrate on properties of liquid water which are very well rendered in comparison with experiment and published density functional calculations. Finally we comment on the question of the contrasting densities of water and ice which is central to an understanding of the subtleties of the hydrogen bond