Formation of a reliable intermediate band in Si heavily coimplanted with chalcogens (S, Se, Te) and group III elements (B, Al)

This first-principles study describes the properties of Si implanted with several chalcogen species (S, Se, Te) at doses considerably above the equilibrium solubility limit, especially when coimplanted with the group III atoms B and Al. The measurements of chalcogen-implanted Si show strong optical absorption in the infrared range. The calculations carried out show that substitution of Si by chalcogen atoms requires lower formation energy than the interstitial implantation. In the resulting electronic structure, at concentrations close to 0.5%, an impurity band determined by the properties of the chalcogens introduced is observed in the forbidden energy gap of Si. Although this band is a few tenths of an electron volt wide, it remains energetically isolated from both the valence and the conduction bands. Appropriate coimplantation with group III elements allows control over the occupation of the intermediate band while modifying its energies only slightly. A moderate energy gain (especially small for B) seems to be obtained when p-doping atoms occupy the sites next to those of the chalcogens. Therefore, the apparent electrostatic attraction between species that in isolation would act as acceptors and double donors is smaller than expected. The intermediate-band properties have been preserved for all of the coimplanted compounds analyzed here, regardless of the species involved or the distance between them, which constitutes an appreciable advantage for the design of new experimental materials

Critical fields for vortex expulsion from narrow superconducting strips

We calculate the critical magnetic fields for vortex expulsion for an infinitely long superconducting strip, using the Ginzburg-Landau formalism. Two critical fields can be defined associated with the disappearance of either the energetic stability or metastability of vortices in the center of the strip for decreasing magnetic fields. We compare the theoretical predictions for the critical fields in the London formalism with ours and with recently published experimental results. As expected, for narrow strips our results reproduce better the experimental findings.Comment: 5 pages, 5 figure

Resonant Lifetime of Core-Excited Organic Adsorbates from First Principles

We investigate by first-principles simulations the resonant electron-transfer lifetime from the excited state of an organic adsorbate to a semiconductor surface, namely isonicotinic acid on rutile TiO$_2$(110). The molecule-substrate interaction is described using density functional theory, while the effect of a truly semi-infinite substrate is taken into account by Green's function techniques. Excitonic effects due to the presence of core-excited atoms in the molecule are shown to be instrumental to understand the electron-transfer times measured using the so-called core-hole-clock technique. In particular, for the isonicotinic acid on TiO$_2$(110), we find that the charge injection from the LUMO is quenched since this state lies within the substrate band gap. We compute the resonant charge-transfer times from LUMO+1 and LUMO+2, and systematically investigate the dependence of the elastic lifetimes of these states on the alignment among adsorbate and substrate states.Comment: 24 pages, 6 figures, to appear in Journal of Physical Chemistry

A first-principles approach to electrical transport in atomic-scale nanostructures

We present a first-principles numerical implementation of Landauer formalism for electrical transport in nanostructures characterized down to the atomic level. The novelty and interest of our method lies essentially on two facts. First of all, it makes use of the versatile Gaussian98 code, which is widely used within the quantum chemistry community. Secondly, it incorporates the semi-infinite electrodes in a very generic and efficient way by means of Bethe lattices. We name this method the Gaussian Embedded Cluster Method (GECM). In order to make contact with other proposed implementations, we illustrate our technique by calculating the conductance in some well-studied systems such as metallic (Al and Au) nanocontacts and C-atom chains connected to metallic (Al and Au) electrodes. In the case of Al nanocontacts the conductance turns out to be quite dependent on the detailed atomic arrangement. On the contrary, the conductance in Au nanocontacts presents quite universal features. In the case of C chains, where the self-consistency guarantees the local charge transfer and the correct alignment of the molecular and electrode levels, we find that the conductance oscillates with the number of atoms in the chain regardless of the type of electrode. However, for short chains and Al electrodes the even-odd periodicity is reversed at equilibrium bond distances.Comment: 14 pages, two-column format, submitted to PR

A vertical diatomic artificial molecule in the intermediate coupling regime in a parallel and perpendicular magnetic field

We present experimental results for the ground state electrochemical potentials of a few electron semiconductor artificial molecule made by vertically coupling two quantum dots, in the intermediate coupling regime, in perpendicular and parallel magnetic fields up to 5 T. We perform a quantitative analysis based on local-spin density functional theory. The agreement between theoretical and experimental results is good, and the phase transitions are well reproduced.Comment: Typeset using Revtex, 13 pages and 8 Postscript figure

Social sciences research in neglected tropical diseases 2: A bibliographic analysis

The official published version of the article can be found at the link below.Background There are strong arguments for social science and interdisciplinary research in the neglected tropical diseases. These diseases represent a rich and dynamic interplay between vector, host, and pathogen which occurs within social, physical and biological contexts. The overwhelming sense, however, is that neglected tropical diseases research is a biomedical endeavour largely excluding the social sciences. The purpose of this review is to provide a baseline for discussing the quantum and nature of the science that is being conducted, and the extent to which the social sciences are a part of that. Methods A bibliographic analysis was conducted of neglected tropical diseases related research papers published over the past 10 years in biomedical and social sciences. The analysis had textual and bibliometric facets, and focussed on chikungunya, dengue, visceral leishmaniasis, and onchocerciasis. Results There is substantial variation in the number of publications associated with each disease. The proportion of the research that is social science based appears remarkably consistent (<4%). A textual analysis, however, reveals a degree of misclassification by the abstracting service where a surprising proportion of the "social sciences" research was pure clinical research. Much of the social sciences research also tends to be "hand maiden" research focused on the implementation of biomedical solutions. Conclusion There is little evidence that scientists pay any attention to the complex social, cultural, biological, and environmental dynamic involved in human pathogenesis. There is little investigator driven social science and a poor presence of interdisciplinary science. The research needs more sophisticated funders and priority setters who are not beguiled by uncritical biomedical promises

Search for CP violation in D+→K−K+π+D^{+} \to K^{-}K^{+}\pi^{+} decays

A model-independent search for direct CP violation in the Cabibbo suppressed decay $D^+ \to K^- K^+\pi^+$ in a sample of approximately 370,000 decays is carried out. The data were collected by the LHCb experiment in 2010 and correspond to an integrated luminosity of 35 pb$^{-1}$. The normalized Dalitz plot distributions for $D^+$ and $D^-$ are compared using four different binning schemes that are sensitive to different manifestations of CP violation. No evidence for CP asymmetry is found.Comment: 13 pages, 8 figures, submitted to Phys. Rev.

Opposite-side flavour tagging of B mesons at the LHCb experiment

The calibration and performance of the oppositeside flavour tagging algorithms used for the measurements of time-dependent asymmetries at the LHCb experiment are described. The algorithms have been developed using simulated events and optimized and calibrated with B + →J/ψK +, B0 →J/ψK ∗0 and B0 →D ∗− μ + νμ decay modes with 0.37 fb−1 of data collected in pp collisions at √ s = 7 TeV during the 2011 physics run. The oppositeside tagging power is determined in the B + → J/ψK + channel to be (2.10 ± 0.08 ± 0.24) %, where the first uncertainty is statistical and the second is systematic

Electronic Structures of Porous Nanocarbons

We use large scale ab-initio calculations to describe electronic structures of graphene, graphene nanoribbons, and carbon nanotubes periodically perforated with nanopores. We disclose common features of these systems and develop a unified picture that permits us to analytically predict and systematically characterize metal-semiconductor transitions in nanocarbons with superlattices of nanopores of different sizes and types. These novel materials with highly tunable band structures have numerous potential applications in electronics, light detection, and molecular sensing.Comment: 7 pages, 8 figure

Strong constraints on the rare decays Bs -> mu+ mu- and B0 -> mu+ mu-

A search for Bs -> mu+ mu- and B0 -> mu+ mu- decays is performed using 1.0 fb^-1 of pp collision data collected at \sqrt{s}=7 TeV with the LHCb experiment at the Large Hadron Collider. For both decays the number of observed events is consistent with expectation from background and Standard Model signal predictions. Upper limits on the branching fractions are determined to be BR(Bs -> mu+ mu-) mu+ mu-) < 1.0 (0.81) x 10^-9 at 95% (90%) confidence level.Comment: 2+6 pages; 4 figures; Accepted for publication in Physical Review Letter