First-principles scattering matrices for spin-transport

Details are presented of an efficient formalism for calculating transmission and reflection matrices from first principles in layered materials. Within the framework of spin density functional theory and using tight-binding muffin-tin orbitals, scattering matrices are determined by matching the wave-functions at the boundaries between leads which support well-defined scattering states and the scattering region. The calculation scales linearly with the number of principal layers N in the scattering region and as the cube of the number of atoms H in the lateral supercell. For metallic systems for which the required Brillouin zone sampling decreases as H increases, the final scaling goes as H^2*N. In practice, the efficient basis set allows scattering regions for which H^{2}*N ~ 10^6 to be handled. The method is illustrated for Co/Cu multilayers and single interfaces using large lateral supercells (up to 20x20) to model interface disorder. Because the scattering states are explicitly found, ``channel decomposition'' of the interface scattering for clean and disordered interfaces can be performed.Comment: 22 pages, 13 figure

Structural and evolutionary relationships among protein tyrosine phosphatase domains

With the current access to the whole genomes of various organisms and the completion of the first draft of the human genome, there is a strong need for a structure-function classification of protein families as an initial step in moving from DNA databases to a comprehensive understanding of human biology. As a result of the explosion in nucleic acid sequence information and the concurrent development of methods for high-throughput functional characterization of gene products, the genomic revolution also promises to provide a new paradigm for drug discovery, enabling the identification of molecular drug targets in a significant number of human diseases. This molecular view of diseases has contributed to the importance of combining primary sequence data with three-dimensional structure and has increased the awareness of computational homology modeling and its potential to elucidate protein function. In particular, when important proteins or novel therapeutic targets are identified—like the family of protein tyrosine phosphatases (PTPs) (reviewed in reference 53)—a structure-function classification of such protein families becomes an invaluable framework for further advances in biomedical science. Here, we present a comparative analysis of the structural relationships among vertebrate PTP domains and provide a comprehensive resource for sequence analysis of phosphotyrosine-specific PTPs

Compensated electron and hole pockets in an underdoped high Tc superconductor

We report quantum oscillations in the underdoped high Tc YBCO over a wide range in magnetic field 28<B<85 T corresponding to ~12 oscillations, enabling the Fermi surface topology to be mapped to high resolution. As earlier reported by Sebastian et al., we find a Fermi surface comprising multiple pockets, as revealed by the additional distinct quantum oscillation frequencies and harmonics reported in this work. We find the originally reported broad low frequency Fourier peak at 535 T to be clearly resolved into three separate peaks at 460 T, 532 T and 602 T. Our increased resolution and angle-resolved measurements identify these frequencies to originate from two similarly sized pockets with greatly contrasting degrees of interlayer corrugation. The spectrally dominant frequency originates from a pocket (\alpha) that is almost ideally two-dimensional in form. In contrast, the newly resolved weaker adjacent spectral features originate from a deeply corrugated pocket (\gamma). On comparison with band structure, the d-wave symmetry of the interlayer dispersion locates the minimally corrugated \alpha pocket at the 'nodal' point where holes are located in a translational symmetry-broken scenario, and the significantly corrugated \gamma pocket at the 'antinodal' point in the Brillouin zone, where electrons are located in a translational symmetry-broken scenario. Translational symmetry breaking by an SDW is suggested from the strong suppression of Zeeman splitting for the spectrally dominant pocket, additional evidence for which is provided from the harmonics we resolve in the present experiments. Given the similarity in \alpha and \gamma pocket sizes, their opposite carrier type and the previous report of a diverging effective mass, we discuss the possibility of a secondary Fermi surface instability at low dopings of the excitonic insulator type, associated with the metal-insulator QCP.Comment: Expanded abstract, added two new figures to establish the enhanced resolution of the current measurements and provide further support for earlier reported suppression of Zeeman splitting

Out-of-plane instability and electron-phonon contribution to s- and d-wave pairing in high-temperature superconductors; LDA linear-response calculation for doped CaCuO2 and a generic tight-binding model

The equilibrium structure, energy bands, phonon dispersions, and s- and d-channel electron-phonon interactions (EPIs) are calculated for the infinite-layer superconductor CaCuO2 doped with 0.24 holes per CuO2. The LDA and the linear-response full-potential LMTO method were used. In the equilibrium structure, oxygen is found to buckle slightly out of the plane and, as a result, the characters of the energy bands near EF are found to be similar to those of other optimally doped HTSCs. For the EPI we find lambda(s)=0.4, in accord with previous LDA calculations for YBa2Cu3O7. This supports the common belief that the EPI mechanism alone is insufficient to explain HTSC. Lambda(x^2-y^2) is found to be positive and nearly as large as lambda(s). This is surprising and indicates that the EPI could enhance some other d-wave pairing mechanism. Like in YBa2Cu3O7, the buckling modes contribute significantly to the EPI, although these contributions are proportional to the static buckling and would vanish for flat planes. These numerical results can be understood from a generic tight-binding model originally derived from the LDA bands of YBa2Cu3O7. In the future, the role of anharmonicity of the buckling-modes and the influence of the spin-fluctuations should be investigated.Comment: 19 pages, 9 Postscript figures, Late

Electronic structure and light-induced conductivity in a transparent refractory oxide

Combined first-principles and experimental investigations reveal the underlying mechanism responsible for a drastic change of the conductivity (by 10 orders of magnitude) following hydrogen annealing and UV-irradiation in a transparent oxide, 12CaO.7Al2O3, found by Hayashi et al. The charge transport associated with photo-excitation of an electron from H, occurs by electron hopping. We identify the atoms participating in the hops, determine the exact paths for the carrier migration, estimate the temperature behavior of the hopping transport and predict a way to enhance the conductivity by specific doping.Comment: 4 pages including 4 figure

Demonstration of the spatial separation of the entangled quantum side-bands of an optical field

Quantum optics experiments on "bright" beams typically probe correlations between side-band modes. However the extra degree of freedom represented by this dual mode picture is generally ignored. We demonstrate the experimental operation of a device which can be used to separate the quantum side-bands of an optical field. We use this device to explicitly demonstrate the quantum entanglement between the side-bands of a squeezed beam

Three-loop HTL gluon thermodynamics at intermediate coupling

We calculate the thermodynamic functions of pure-glue QCD to three-loop order using the hard-thermal-loop perturbation theory (HTLpt) reorganization of finite temperature quantum field theory. We show that at three-loop order hard-thermal-loop perturbation theory is compatible with lattice results for the pressure, energy density, and entropy down to temperatures $T\simeq3\;T_c$. Our results suggest that HTLpt provides a systematic framework that can used to calculate static and dynamic quantities for temperatures relevant at LHC.Comment: 24 pages, 13 figs. 2nd version: improved discussion and fixing typos. Published in JHE

Interplay between magnetic properties and Fermi surface nesting in iron pnictides

The wave-vector q and doping (x,y) dependences of the magnetic energy, iron moment, and effective exchange interactions in LaFeAsO{1-x}F{x} and Ba{1-2y}K{2y}Fe2As2 are studied by self-consistent LSDA calculations for co-planar spin spirals. For the undoped compounds (x=0, y=0), the minimum of the calculated total energy, E(q), is for q corresponding to stripe antiferromagnetic order. Already at low levels of electron doping (x), this minimum becomes flat in LaFeAsO{1-x}F{x} and for x>=5, it shifts to an incommensurate q. In Ba{1-2y}K{2y}Fe2As2, stripe order remains stable for hole doping up to y=0.3. These results are explained in terms of the band structure. The magnetic interactions cannot be accurately described by a simple classical Heisenberg model and the effective exchange interactions fitted to E(q) depend strongly on doping. The doping dependence of the E(q) curves is compared with that of the noninteracting magnetic susceptibility for which similar trends are found.Comment: 17 pages, 5 figure

Brorfelde Schmidt CCD Catalog (BSCC)

The Brorfelde Schmidt CCD Catalog (BSCC) contains about 13.7 million stars, north of +49 deg Declination with precise positions and V, R photometry. The catalog has been constructed from the reductions of 18,667 CCD frames observed with the Brorfelde Schmidt Telescope between 2000 and 2007. The Tycho-2 catalog was used for astrometric and photometric reference stars. Errors of individual positions are about 20 to 200 mas for stars in the R = 10 to 18 mag range. External comparisons with 2MASS and SDSS reveal possible small systematic errors in the BSCC of up to about 30 mas. The catalog is supplemented with J, H, and K_s magnitudes from the 2MASS catalog. The catalog data file (about 550 MB ASCII, compressed) will be made available at the Strasbourg Data Center (CDS).Comment: 16 pages, 22 figures, 2 tables, accepted by A