Floating bonds and gap states in a-Si and a-Si:H from first principles calculations

We study in detail by means of ab-initio pseudopotential calculations the electronic structure of five-fold coordinated (T_5) defects in a-Si and a-Si:H, also during their formation and their evolution upon hydrogenation. The atom-projected densities of states (DOS) and an accurate analysis of the valence charge distribution clearly indicate the fundamental contribution of T_5 defects in originating gap states through their nearest neighbors. The interaction with hydrogen can reduce the DOS in the gap annihilating T_5 defects.Comment: To appear in Europhysics Let

Coordination defects in a-Si and a-Si:H : a characterization from first principles calculations

We study by means of first-principles pseudopotential method the coordination defects in a-Si and a-Si:H, also in their formation and their evolution upon hydrogen interaction. An accurate analysis of the valence charge distribution and of the ``electron localization function'' (ELF) allows to resolve possible ambiguities in the bonding configuration, and in particular to identify clearly three-fold (T_3) and five-fold (T_5) coordinated defects. We found that electronic states in the gap can be associated to both kind of defects, and that in both cases the interaction with hydrogen can reduce the density of states in the gap.Comment: To appear in Philos. Ma

Prismatic adaptation changes visuospatial representation in the inferior parietal lobule.

Prismatic adaptation has been shown to induce a realignment of visuoproprioceptive representations and to involve parietocerebellar networks. We have investigated in humans how far other types of functions known to involve the parietal cortex are influenced by a brief exposure to prismatic adaptation. Normal subjects underwent an fMRI evaluation before and after a brief session of prismatic adaptation using rightward deviating prisms for one group or after an equivalent session using plain glasses for the other group. Activation patterns to three tasks were analyzed: (1) visual detection; (2) visuospatial short-term memory; and (3) verbal short-term memory. The prismatic adaptation-related changes were found bilaterally in the inferior parietal lobule when prisms, but not plain glasses, were used. This effect was driven by selective changes during the visual detection task: an increase in neural activity was induced on the left and a decrease on the right parietal side after prismatic adaptation. Comparison of activation patterns after prismatic adaptation on the visual detection task demonstrated a significant increase of the ipsilateral field representation in the left inferior parietal lobule and a significant decrease in the right inferior parietal lobule. In conclusion, a brief exposure to prismatic adaptation modulates differently left and right parietal activation during visual detection but not during short-term memory. Furthermore, the visuospatial representation within the inferior parietal lobule changes, with a decrease of the ipsilateral hemifield representation on the right and increase on the left side, suggesting thus a left hemispheric dominance

AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting their applicability in autonomous high-throughput workflows. Here, the three-phonon quasiharmonic approximation (QHA) method is introduced, requiring only three phonon calculations to obtain a thorough characterization of the material. Leveraging a Taylor expansion of the phonon frequencies around the equilibrium volume, the method efficiently resolves the volumetric thermal expansion coefficient, specific heat at constant pressure, the enthalpy, and bulk modulus. Results from the standard QHA and experiments corroborate the procedure, and additional comparisons are made with the recently developed self-consistent QHA. The three approaches—three-phonon, standard, and self-consistent QHAs—are all included within the open-source ab initio framework aflow, allowing the automated determination of properties with various implementations within the same framework

A Brief Exposure to Leftward Prismatic Adaptation Enhances the Representation of the Ipsilateral, Right Visual Field in the Right Inferior Parietal Lobule.

A brief exposure to rightward prismatic adaptation (PA) was shown to shift visual field representation within the inferior parietal lobule (IPL) from the right to the left hemisphere. This change in hemispheric dominance could be interpreted as (1) a general effect of discrepancy in visuomotor alignment caused by PA or (2) a direction-specific effect of rightward PA. To test these hypotheses, we compared the effects of rightward and leftward PA on visual representation in normal human subjects. Three groups of normal subjects underwent an fMRI evaluation using a simple visual detection task before and after brief PA exposure using leftward- or rightward-deviating prisms or no prisms (L-PA, R-PA, neutral groups). A two-way ANOVA group × session revealed a significant interaction suggesting that PA-induced modulation is direction specific. <i>Post hoc</i> analysis showed that L-PA enhanced the representation of the right visual field within the right IPL. Thus, a brief exposure to L-PA enhanced right hemispheric dominance within the ventral attentional system, which is the opposite effect of the previously described shift in hemispheric dominance following R-PA. The direction-specific effects suggest that the underlying neural mechanisms involve the fine-tuning of specific visuomotor networks. The enhancement of right hemispheric dominance following L-PA offers a parsimonious explanation for neglect-like symptoms described previously in normal subjects

Monte Carlo Simulation of Epitaxial Growth

A numerical Monte Carlo (MC) model is described in detail to simulate epitaxial growth. This model allows the formation of structural defects, like substitutional defects and vacancies, and desorption of adsorbed atoms on the surface. The latter feature supports the study of epitaxial growth at very high kinetic regime. The model proposed here is applied to simulate the homoepitaxial growth of Si. The results obtained fit well to the experimental reports on (0 0 1) silicon homoepitaxy. The easy implementation of a large number of microscopic processes and the three-dimensional spatial information during the film growth suggests that the model can be applied to simulate the growth of binary, ternary, or more compounds and even the growth of superlattices and heterostructures

Osso e infiammazione

Negli ultimi due decenni molti studiosi hanno messo in evidenza le complesse interazioni tra tessuto osseo e sistema immunitario, le quali hanno portato allo sviluppo di una branca di ricerca classificata come Osteoimmunologia. La ricerca in questo campo ha un grande potenziale, quello di poter fornire una migliore comprensione della patogenesi di numerose malattie che colpiscono entrambi i sistemi, osseo e immunitario, chiarendo così le basi molecolari per sviluppare nuove strategie terapeutiche