Electronic structure and transport properties of atomic NiO spinvalves

Ab-initio quantum transport calculations show that short NiO chains suspended in Ni nanocontacts present a very strong spin-polarization of the conductance. The generalized gradient approximation we use here predicts a similiar polarization of the conductance as the one previously computed with non-local exchange, confirming the robustness of the result. Their use as nanoscopic spinvalves is proposed.Comment: 2 pages, 1 figure; accepted in JMMM (Proceedings of ICM'06, Kyoto

Electronic transport and vibrational modes in the smallest molecular bridge: H2 in Pt nanocontacts

We present a state-of-the-art first-principles analysis of electronic transport in a Pt nanocontact in the presence of H2 which has been recently reported by Smit et al. in Nature 419, 906 (2002). Our results indicate that at the last stages of the breaking of the Pt nanocontact two basic forms of bridge involving H can appear. Our claim is, in contrast to Smit et al.'s, that the main conductance histogram peak at G approx 2e^2/h is not due to molecular H2, but to a complex Pt2H2 where the H2 molecule dissociates. A first-principles vibrational analysis that compares favorably with the experimental one also supports our claim .Comment: 5 pages, 3 figure

Robust grid adaptation for efficient uncertainty quantification

In the recent past, adjoint methods have been successfully applied in error estimation of integral outputs (functionals) of the numerical solution of partial differential equations. The adjoint solution can also be used as a grid adaptation indicator, with the objective of optimally targeting and reducing the numerical error in the functional of interest below a prespecified threshold. In situations where we seek to quantify the effect of aleatory uncertainties on statistical moments of the output functional, it becomes necessary to evaluate the functional accurately at multiple sample points in probability space. If the numerical accuracy of these sample evaluations is not uniform, variations in the numerical error can affect the evaluation of the statistical moments. Although it is possible to independently adapt the meshes to obtain more accurate solutions at each sample point in stochastic space, such a procedure can be both cumbersome and computationally expensive. To improve the efficiency of this process, a new robust grid adaptation technique is proposed that is aimed at minimizing the numerical error over a range of variations of the uncertain parameters of interest about a nominal state. Using this approach, it is possible to generate computational grids that are insensitive to small variations of the uncertain parameters that can both locally and globally change the solution and, as a result, the error distribution. This is in contrast with classical adjoint techniques, which seek to adapt the grid with the aim of minimizing numerical errors for a specific flow condition (and geometry). It is demonstrated that flow computations on these robust grids result in low numerical errors under the expected range of variations of the uncertain input parameters. The effectiveness of this strategy is demonstrated in problems involving the Poisson equation and the Euler equations at transonic and supersonic/hypersonic speeds

Superconducting properties of mesoscopic cylinders with enhanced surface superconductivity

The superconducting state of an infinitely long superconducting cylinder surrounded by a medium which enhances its superconductivity near the boundary is studied within the nonlinear Ginzburg-Landau theory. This enhancement can be due to the proximity of another superconductor or due to surface treatment. Quantities like the free energy, the magnetization and the Cooper-pair density are calculated. Phase diagrams are obtained to investigate how the critical field and the critical temperature depend on this surface enhancement for different values of the Ginzburg-Landau parameter \kappa. Increasing the superconductivity near the surface leads to higher critical fields and critical temperatures. For small cylinder diameters only giant vortex states nucleate, while for larger cylinders multivortices can nucleate. The stability of these multivortex states also depends on the surface enhancement. For type-I superconductors we found the remarkable result that for a range of values of the surface extrapolation length the superconductor can transit from the Meissner state into superconducting states with vorticity L > 1. Such a behaviour is not found for the case of large \kappa, i.e. type-II superconductivity.Comment: submitted to Phys. Rev.

Revealing hidden clonal complexity in Mycobacterium tuberculosis infection by qualitative and quantitative improvement of sampling

AbstractThe analysis of microevolution events, its functional relevance and impact on molecular epidemiology strategies, constitutes one of the most challenging aspects of the study of clonal complexity in infection by Mycobacterium tuberculosis. In this study, we retrospectively evaluated whether two improved sampling schemes could provide access to the clonal complexity that is undetected by the current standards (analysis of one isolate from one sputum). We evaluated in 48 patients the analysis by mycobacterial interspersed repetitive unit–variable number tandem repeat of M. tuberculosis isolates cultured from bronchial aspirate (BAS) or bronchoalveolar lavage (BAL) and, in another 16 cases, the analysis of a higher number of isolates from independent sputum samples. Analysis of the isolates from BAS/BAL specimens revealed clonal complexity in a very high proportion of cases (5/48); in most of these cases, complexity was not detected when the isolates from sputum samples were analysed. Systematic analysis of isolates from multiple sputum samples also improved the detection of clonal complexity. We found coexisting clonal variants in two of 16 cases that would have gone undetected in the analysis of the isolate from a single sputum specimen. Our results suggest that analysis of isolates from BAS/BAL specimens is highly efficient for recording the true clonal composition of M. tuberculosis in the lungs. When these samples are not available, we recommend increasing the number of isolates from independent sputum specimens, because they might not harbour the same pool of bacteria. Our data suggest that the degree of clonal complexity in tuberculosis has been underestimated because of the deficiencies inherent in a simplified procedure

Mesoscopic transport beyond linear response

We present an approach to steady-state mesoscopic transport based on the maximum entropy principle formulation of nonequilibrium statistical mechanics. Our approach is not limited to the linear response regime. We show that this approach yields the quantization observed in the integer quantum Hall effect at large currents, which until now has been unexplained. We also predict new behaviors of non-local resistances at large currents in the presence of dirty contacts.Comment: 14 pages plus one figure (with an insert) (post-script codes appended), RevTeX 3.0, UCF-CM-93-004 (Revised