C and S induces changes in the electronic and geometric structure of Pd(533) and Pd(320)

We have performed ab initio electronic structure calculations of C and S adsorption on two vicinal surfaces of Pd with different terrace geometry and width. We find both adsorbates to induce a significant perturbation of the surface electronic and geometric structure of Pd(533) and Pd(320). In particular C adsorbed at the bridge site at the edge of a Pd chain in Pd(320) is found to penetrate the surface to form a sub-surface structure. The adsorption energies show almost linear dependence on the number of adsorbate-metal bonds, and lie in the ranges of 5.31eV to 8.58eV for C and 2.89eV to 5.40eV for S. A strong hybridization between adsorbate and surface electronic states causes a large splitting of the bands leading to a drastic decrease in the local densities of electronic states at the Fermi-level for Pd surface atoms neighboring the adsorbate which may poison catalytic activity of the surface. Comparison of the results for Pd(533) with those obtained earlier for Pd(211) suggests the local character of the impact of the adsorbate on the geometric and electronic structures of Pd surfaces.Comment: 14 pages 9 figs, Accepted J. Phys: Conden

Manipulating the magnetic state of a carbon nanotube Josephson junction using the superconducting phase

The magnetic state of a quantum dot attached to superconducting leads is experimentally shown to be controlled by the superconducting phase difference across the dot. This is done by probing the relation between the Josephson current and the superconducting phase difference of a carbon nanotube junction whose Kondo energy and superconducting gap are of comparable size. It exhibits distinctively anharmonic behavior, revealing a phase mediated singlet to doublet transition. We obtain an excellent quantitative agreement with numerically exact quantum Monte Carlo calculations. This provides strong support that we indeed observed the finite temperature signatures of the phase controlled zero temperature level-crossing transition originating from strong local electronic correlations.Comment: 5 pages, 4 figures + supp. material

The effect of Coulomb interaction at ferromagnetic-paramagnetic metallic perovskite junctions

We study the effect of Coulomb interactions in transition metal oxides junctions. In this paper we analyze charge transfer at the interface of a three layer ferromagnetic-paramagnetic-ferromagnetic metallic oxide system. We choose a charge model considering a few atomic planes within each layer and obtain results for the magnetic coupling between the ferromagnetic layers. For large number of planes in the paramagnetic spacer we find that the coupling oscillates with the same period as in RKKY but the amplitude is sensitive to the Coulomb energy. At small spacer thickness however, large differences may appear as function of : the number of electrons per atom in the ferromagnetics and paramagnetics materials, the dielectric constant at each component, and the charge defects at the interface plane emphasizing the effects of charge transfer.Comment: tex file and 7 figure

Electronic structure of the ferromagnetic superconductor UCoGe from first principles

The superconductor UCoGe is analyzed with electronic structure calculations using Linearized Augmented Plane Wave method based on Density Functional Theory. Ferromagnetic and antiferromagnetic calculations with and without correlations (via LDA+U) were done. In this compound the Fermi level is situated in a region where the main contribution to DOS comes from the U-5f orbital. The magnetic moment is mainly due to the Co-3d orbital with a small contribution from the U-5f orbital. The possibility of fully non-collinear magnetism in this compound seems to be ruled out. These results are compared with the isostructural compound URhGe, in this case the magnetism comes mostly from the U-5f orbital

Substituting the main group element in cobalt - iron based Heusler alloys: Co2_2FeAl1−x_{1-x}Six_x

This work reports about electronic structure calculations for the Heusler compound Co$_2$FeAl$_{1-x}$Si$_x$. Particular emphasis was put on the role of the main group element in this compound. The substitution of Al by Si leads to an increase of the number of valence electrons with increasing Si content and may be seen as electron-doping. Self-consistent electronic structure calculations were performed to investigate the consequences of the electron doping for the magnetic properties. The series Co$_2$FeAl$_{1-x}$Si$_x$ is found to exhibit half-metallic ferromagnetism and the magnetic moment follows the Slater-Pauling rule. It is shown that the electron-doping stabilises the gap in the minority states for $x=0.5$.Comment: J. Phys. D (accepted

The BaBar Event Building and Level-3 Trigger Farm Upgrade

The BaBar experiment is the particle detector at the PEP-II B-factory facility at the Stanford Linear Accelerator Center. During the summer shutdown 2002 the BaBar Event Building and Level-3 trigger farm were upgraded from 60 Sun Ultra-5 machines and 100MBit/s Ethernet to 50 Dual-CPU 1.4GHz Pentium-III systems with Gigabit Ethernet. Combined with an upgrade to Gigabit Ethernet on the source side and a major feature extraction software speedup, this pushes the performance of the BaBar event builder and L3 filter to 5.5kHz at current background levels, almost three times the original design rate of 2kHz. For our specific application the new farm provides 8.5 times the CPU power of the old system.Comment: Talk from the 2003 Computing in High Energy and Nuclear Physics (CHEP03), La Jolla, Ca, USA, March 2003, 4 pages, 1 eps figure, PSN MOGT00

Topological insulators in the quaternary chalcogenide compounds and ternary famatinite compounds

We present first-principles calculations to predict several three dimensional (3D) topological insulators in quaternary chalcogenide compounds which are made of I$_2$-II-IV-VI$_4$ compositions and in ternary compositions of I$_3$-V-VI$_4$ famatinite compounds. Among the large members of these two families, we give examples of naturally occurring compounds which are mainly Cu-based chalcogenides. We show that these materials are candidates of 3D topological insulators or can be tuned to obtain topological phase transition by manipulating the atomic number of the other cation and anion elements. A band inversion can occur at a single point $\Gamma$ with considerably large inversion strength, in addition to the opening of a bulk band gap throughout the Brillouin zone. We also demonstrate that both of these families are related to each other by cross-substitutions of cations in the underlying tetragonal structure and that one can suitably tune their topological properties in a desired manner.Comment: 7 pages, 4 figure

Cancellation of probe effects in measurements of spin polarized momentum density by electron positron annihilation

Measurements of the two dimensional angular correlation of the electron-positron annihilation radiation have been done in the past to detect the momentum spin density and the Fermi surface. We point out that the momentum spin density and the Fermi Surface of ferromagnetic metals can be revealed within great detail owing to the large cancellation of the electron-positron matrix elements which in paramagnetic multiatomic systems plague the interpretation of the experiments. We prove our conjecture by calculating the momentum spin density and the Fermi surface of the half metal CrO2, who has received large attention due to its possible applications as spintronics material

Structure peculiarities of cementite and their influence on the magnetic characteristics

The iron carbide $Fe_3C$ is studied by the first-principle density functional theory. It is shown that the crystal structure with the carbon disposition in a prismatic environment has the lowest total energy and the highest energy of magnetic anisotropy as compared to the structure with carbon in an octahedron environment. This fact explains the behavior of the coercive force upon annealing of the plastically deformed samples. The appearance of carbon atoms in the octahedron environment can be revealed by Mossbauer experiment.Comment: 10 pages, 3 figures, 3 tables. submitted to Phys.Rev.

The loss of anisotropy in MgB2 with Sc substitution and its relationship with the critical temperature

The electrical conductivity anisotropy of the sigma-bands is calculated for the (Mg,Sc)B2 system using a virtual crystal model. Our results reveal that anisotropy drops with relatively little scandium content (< 30%); this behaviour coincides with the lowering of Tc and the reduction of the Kohn anomaly. This anisotropy loss is also found in the Al and C doped systems. In this work it is argued that the anisotropy, or 2D character, of the sigma-bands is an important parameter for the understanding of the high Tc found in MgB2