Importance of interorbital charge transfers for the metal-to-insulator transition of BaVS3_3

The underlying mechanism of the metal-to-insulator transition (MIT) in BaVS$_3$ is investigated, using dynamical mean-field theory in combination with density functional theory. It is shown that correlation effects are responsible for a strong charge redistribution, which lowers the occupancy of the broader \a1g band in favor of the narrower $E_g$ bands. This resolves several discrepancies between band theory and the experimental findings, such as the observed value of the charge-density wave ordering vector associated with the MIT, and the presence of local moments in the metallic phase.Comment: improved discussion, new figure, added reference

Carotenoids - Effective Radical Scavengers for Healthy and Beautiful Skin

Free radicals are involved in various diseases and skin aging. To reduce and prevent this risk, our body produces antioxidants that can neutralize free radicals. However, some antioxidants need to be taken up with food, so a balanced and varied diet is essential for human health and beauty, along with sufficient exercise. Vegetables, especially curly kale, show very good antioxidative capacity due to the presence of carotenoids. As the recommended daily intake of vegetables is usually not consumed, dietary supplements are a good possibility to ingest carotenoids in a controlled and natural way. The positive effect of carotenoid-based dietary supplements on the skin has already been shown in several studies on healthy volunteers. Innovative non-invasive measuring methods have shown that oil extracts from vegetables significantly reduce not only free radicals in the skin but also the age-related breakdown of collagen and have a positive effect on skin parameters such as wrinkle volume. Thus, a balanced mixture of different natural carotenoids contributes to maintaining health and beauty

Deprivation as an outcome determinant in emergency medical admissions

Background: Deprivation in the general population predicts mortality. We have investigated its relevance to an acute medical admission, using a database of all emergency admissions to St James’ Hospital, Dublin, over a ten year period (2002-2011). <p/>Methods: All emergency admissions, based on geocoding of residence, were allocated to a Small Area Health Research Unit (SAHRU) division, with a corresponding deprivation index. We then examined this index as a univariate (unadjusted) and independent (adjusted) predictor of 30-day in-hospital mortality. <p/>Results: The 30-day in-hospital mortality, over the 10 year period was higher, for those in the upper half of the deprivation distribution (9.6% vs 8.6%: p = 0.002). Indeed, there was a stepwise increase in 30-day mortality over the quintiles of deprivation from 7.3% (Quintile 1) to 8.8%, 10.0%, 10.0% and 9.3% respectively. Univariate logistic regression of the deprivation indices (quintiles) against outcome showed an increased risk (p = 0.002) of a 30-day death with OR’s respectively (compared with lowest deprivation quintile) of 1.23 (95% CI 1.07, 1.40), 1.41 (95% CI 1.24, 1.60), 1.41 (95% CI 1.24, 1.61) and 1.30 (95% CI 1.14, 1.48). The deprivation index was an independent predictor of outcome in a model when adjusted for illness severity and co-morbidity. The fully adjusted OR for a 30-day death was increased by 31% (p=0.001) for patients in the upper half of the deprivation index distribution (OR 1.31: 95% CI 1.20, 1.44). <p/>Conclusion: Deprivation independently of co-morbidity or acute illness severity is a powerful outcome predictor in acute medical admissions

Rock magnetic and geochemical evidence for authigenic magnetite formation via iron reduction in coal-bearing sediments offshore Shimokita Peninsula, Japan (IODP Site C0020)

Sediments recovered at Integrated Ocean Drilling Program (IODP) Site C0020, in a fore‐arc basin offshore Shimokita Peninsula, Japan, include numerous coal beds (0.3–7 m thick) that are associated with a transition from a terrestrial to marine depositional environment. Within the primary coal‐bearing unit (∼2 km depth below seafloor) there are sharp increases in magnetic susceptibility in close proximity to the coal beds, superimposed on a background of consistently low magnetic susceptibility throughout the remainder of the recovered stratigraphic sequence. We investigate the source of the magnetic susceptibility variability and characterize the dominant magnetic assemblage throughout the entire cored record, using isothermal remanent magnetization (IRM), thermal demagnetization, anhysteretic remanent magnetization (ARM), iron speciation, and iron isotopes. Magnetic mineral assemblages in all samples are dominated by very low‐coercivity minerals with unblocking temperatures between 350 and 580°C that are interpreted to be magnetite. Samples with lower unblocking temperatures (300–400°C), higher ARM, higher‐frequency dependence, and isotopically heavy δ56Fe across a range of lithologies in the coal‐bearing unit (between 1925 and 1995 mbsf) indicate the presence of fine‐grained authigenic magnetite. We suggest that iron‐reducing bacteria facilitated the production of fine‐grained magnetite within the coal‐bearing unit during burial and interaction with pore waters. The coal/peat acted as a source of electron donors during burial, mediated by humic acids, to supply iron‐reducing bacteria in the surrounding siliciclastic sediments. These results indicate that coal‐bearing sediments may play an important role in iron cycling in subsiding peat environments and if buried deeply through time, within the subsequent deep biosphere

Expression in Escherichia coli of a cloned DNA sequence encoding the pre-S2 region of hepatitis B virus

A DNA sequence encoding the entire pre-S2 region (amino acids 120-174; serotype ayw) of human hepatitis B virus envelope protein has been inserted into the lacZ gene of the plasmid pSKS105 yielding a recombinant, pWS3. Lac+ colonies of the Escherichia coli M182 (lacIOPZYA), isolated after transformation with pWS3, produced a pre-S2 peptide-ß-galactosidase fusion protein. This fusion protein, which comprised as much as 3% of the total bacterial protein, was purified to >90% homogeneity by affinity chromatography on p-aminophenyl-ß-D-thiogalactoside-Sepharose. It is immunoprecipitable with rabbit antibodies to a synthetic peptide corresponding to amino acids 120-145 of the pre-S2 region of serotype adw [pre-S(120-145)] or with antibodies to hepatitis B virus. pre-S(120-145) completely blocked the binding of either antibody to the pre-S2 peptide-ß-galactosidase fusion protein. These results indicate that there are antigenic determinants on the fusion protein that are closely related to, if not identical to, determinants on synthetic pre-S(120-145) and on pre-S2 sequences of native hepatitis B virus particles. Thus, bacteria transformed with pWS3 can provide an abundant source of pre-S2-ß-galactosidase fusion protein, which may prove useful either as a diagnostic reagent possessing marker enzyme activity suitable for ELISA tests or as an immunogen with potential to contribute to active prophylaxis of hepatitis B

Active swarms on a sphere

Here we show that coupling to curvature has profound effects on collective motion in active systems, leading to patterns not observed in flat space. Biological examples of such active motion in curved environments are numerous: curvature and tissue folding are crucial during gastrulation, epithelial and endothelial cells move on constantly growing, curved crypts and vili in the gut, and the mammalian corneal epithelium grows in a steady-state vortex pattern. On the physics side, droplets coated with actively driven microtubule bundles show active nematic patterns. We study a model of self-propelled particles with polar alignment on a sphere. Hallmarks of these motion patterns are a polar vortex and a circulating band arising due to the incompatibility between spherical topology and uniform motion - a consequence of the hairy ball theorem. We present analytical results showing that frustration due to curvature leads to stable elastic distortions storing energy in the band.Comment: 5 pages, 4 figures plus Supporting Informatio

Perceived Comfort and Blinding Efficacy in Randomised Sham-Controlled Transcranial Direct Current Stimulation (tDCS) Trials at 2 mA in Young and Older Healthy Adults

Background tDCS studies typically find that: lowest levels of comfort occur at stimulation-onset; young adult participants experience less comfort than older participants; and participants? blinding seems effective at low current strengths. At 2 mA conflicting results have been reported, questioning the effectiveness of blinding in sham-controlled paradigms using higher current strengths. Investigator blinding is rarely reported. Objective Using a protocol with 30 min of 2 mA stimulation we sought to: (a) investigate the level of perceived comfort in young and older adults, ranging in age from 19 to 29 years and 63 to 76 years, respectively; (b) test investigator and participant blinding; (c) assess comfort over a longer stimulation duration; (d) add to the literature on protocols using 2 mA current strength. Methods A two-session experiment was conducted where sham and active stimulation were administered to the frontal cortex at the F8/FP1 sites in a within-subjects manner. Levels of perceived comfort were measured, using a visual analogue scale, at the start and end of stimulation in young and older adults. Post-stimulation, participants and investigators judged whether or not active stimulation was used. Results Comfort scores were lower at stimulation onset in both age groups. Older adults reported: (i) more comfort than young participants overall; (ii) comparable levels of comfort in sham and active stimulation; (iii) significantly more comfort than the young participants during active stimulation. Stimulation mode was correctly identified above chance in the second of the two sessions; 65% of all participants correctly identified the stimulation mode, resulting in a statistical trend. Similarly, the experimenter correctly identified stimulation mode significantly above chance, with 62% of all investigator judgements correct across 120 judgements. Conclusions Using 2 mA current strength over 30 minutes, tDCS stimulation comfort is lower at stimulation onset in young and older adults and, overall, lower for young participants. Investigators and participants may be able to identify active stimulation at above chance levels, although accuracy never exceeded 65% for either participants or the experimenter. Further research into blinding efficacy is recommended

A statistical mechanics framework for static granular matter

The physical properties of granular materials have been extensively studied in recent years. So far, however, there exists no theoretical framework which can explain the observations in a unified manner beyond the phenomenological jamming diagram [1]. This work focuses on the case of static granular matter, where we have constructed a statistical ensemble [2] which mirrors equilibrium statistical mechanics. This ensemble, which is based on the conservation properties of the stress tensor, is distinct from the original Edwards ensemble and applies to packings of deformable grains. We combine it with a field theoretical analysis of the packings, where the field is the Airy stress function derived from the force and torque balance conditions. In this framework, Point J characterized by a diverging stiffness of the pressure fluctuations. Separately, we present a phenomenological mean-field theory of the jamming transition, which incorporates the mean contact number as a variable. We link both approaches in the context of the marginal rigidity picture proposed by [3, 4].Comment: 21 pages, 15 figure

Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation

In this work, we address the question of calculating the local effective Coulomb interaction matrix in materials with strong electronic Coulomb interactions from first principles. To this purpose, we implement the constrained random phase approximation (cRPA) into a density functional code within the linearized augmented plane wave (LAPW) framework. We apply our approach to the 3d and 4d early transition metal oxides SrMO3 (M=V, Cr, Mn) and (M=Nb, Mo, Tc) in their paramagnetic phases. For these systems, we explicitly assess the differences between two physically motivated low-energy Hamiltonians: The first is the three-orbital model comprising the t2g states only, that is often used for early transition metal oxides. The second choice is a model where both, metal d- and oxygen p-states are retained in the construction of Wannier functions, but the Hubbard interactions are applied to the d-states only ("d-dp Hamiltonian"). Interestingly, since -- for a given compound -- both U and J depend on the choice of the model, so do their trends within a family of these compounds. In the 3d perovskite series SrMO3 the effective Coulomb interactions in the t2g Hamiltonian decrease along the series, due to the more efficient screening. The inverse -- generally expected -- trend, increasing interactions with increasing atomic number, is however recovered within the more localized "d-dp Hamiltonian". Similar conclusions are established in the layered 4d perovskites series Sr2MO4 (M=Mo, Tc, Ru, Rh). Compared to their isoelectronic and isostructural 3d analogues, the 4d 113 perovskite oxides SrMO3 (M=Nb, Mo, Tc) exhibit weaker screening effects. Interestingly, this leads to an effectively larger U on 4d shells than on 3d when a t2g model is constructed.Comment: 21 pages, 7 figure

Extended point defects in crystalline materials: Ge and Si

B diffusion measurements are used to probe the basic nature of self-interstitial 'point' defects in Ge. We find two distinct self-interstitial forms - a simple one with low entropy and a complex one with entropy ~30 k at the migration saddle point. The latter dominates diffusion at high temperature. We propose that its structure is similar to that of an amorphous pocket - we name it a 'morph'. Computational modelling suggests that morphs exist in both self-interstitial and vacancy-like forms, and are crucial for diffusion and defect dynamics in Ge, Si and probably many other crystalline solids