Structural relaxation and low energy properties of Twisted Bilayer Graphene

The structural and electronic properties of twisted bilayer graphene are investigated from first principles and tight binding approach as a function of the twist angle (ranging from the first "magic" angle $\theta=1.08^\circ$ to $\theta=3.89^\circ$, with the former corresponding to the largest unit cell, comprising 11164 carbon atoms). By properly taking into account the long-range van der Waals interaction, we provide the patterns for the atomic displacements (with respect to the ideal twisted bilayer). The out-of-plane relaxation shows an oscillating ("buckling") behavior, very evident for the smallest angles, with the atoms around the AA stacking regions interested by the largest displacements. The out-of-plane displacements are accompanied by a significant in-plane relaxation, showing a vortex-like pattern, where the vorticity (intended as curl of the displacement field) is reverted when moving from the top to the bottom plane and viceversa. Overall, the atomic relaxation results in the shrinking of the AA stacking regions in favor of the more energetically favorable AB/BA stacking domains. The measured flat bands emerging at the first magic angle can be accurately described only if the atomic relaxations are taken into account. Quite importantly, the experimental gaps separating the flat band manifold from the higher and lower energy bands cannot be reproduced if only in-plane or only out-of-plane relaxations are considered. The stability of the relaxed bilayer at the first magic angle is estimated to be of the order of 0.5-0.9 meV per atom (or 7-10 K). Our calculations shed light on the importance of an accurate description of the vdW interaction and of the resulting atomic relaxation to envisage the electronic structure of this really peculiar kind of vdW bilayers

Screening in semiconductor nanocrystals: \textit{Ab initio} results and Thomas-Fermi theory

A first-principles calculation of the impurity screening in Si and Ge nanocrystals is presented. We show that isocoric screening gives results in agreement with both the linear response and the point-charge approximations. Based on the present ab initio results, and by comparison with previous calculations, we propose a physical real-space interpretation of the several contributions to the screening. Combining the Thomas-Fermi theory and simple electrostatics, we show that it is possible to construct a model screening function that has the merit of being of simple physical interpretation. The main point upon which the model is based is that, up to distances of the order of a bond length from the perturbation, the charge response does not depend on the nanocrystal size. We show in a very clear way that the link between the screening at the nanoscale and in the bulk is given by the surface polarization. A detailed discussion is devoted to the importance of local field effects in the screening. Our first-principles calculations and the Thomas-Fermi theory clearly show that in Si and Ge nanocrystals, local field effects are dominated by surface polarization, which causes a reduction of the screening in going from the bulk down to the nanoscale. Finally, the model screening function is compared with recent state-of-the-art ab initio calculations and tested with impurity activation energies

Interface optical phonons in spheroidal dots: Raman selection rules

The contribution of interface phonons to the first order Raman scattering in nanocrystals with non spherical geometry is analyzed. Interface optical phonons in the spheroidal geometry are discussed and the corresponding Frohlich-like electron-phonon interaction is reported in the framework of the dielectric continuum approach. It is shown that the interface phonon modes are strongly dependent on the nanocrystal geometry, particularly on the ellipsoid's semi-axis ratio. The new Raman selection rules have revealed that solely interface phonon modes with even angular momentum are allowed to contribute to the first order phonon-assisted scattering of light. On this basis we are able to give an explanation for the observed low frequency shoulders present in the Raman cross-section of several II-VI semiconductor nanostructures.Comment: 8 pages, 2 figure

Ground state study of simple atoms within a nano-scale box

Ground state energies for confined hydrogen (H) and helium (He) atoms, inside a penetrable/impenetrable compartment have been calculated using Diffusion Monte Carlo (DMC) method. Specifically, we have investigated spherical and ellipsoidal encompassing compartments of a few nanometer size. The potential is held fixed at a constant value on the surface of the compartment and beyond. The dependence of ground state energy on the geometrical characteristics of the compartment as well as the potential value on its surface has been thoroughly explored. In addition, we have investigated the cases where the nucleus location is off the geometrical centre of the compartment.Comment: 9 pages, 5 eps figures, Revte

Crucial role of atomic corrugation on the flat bands and energy gaps of twisted bilayer graphene at the magic angle theta similar to 1.08 degrees

We combine state-of-the-art large-scale first-principles calculations with a low-energy continuum model to describe the nearly flat bands of twisted bilayer graphene at the first magic angle θ = 1 . 08 ∘ . We show that the energy width of the flat-band manifold, as well as the energy gap separating it from the valence and conduction bands, can be obtained only if the out-of-plane relaxations are fully taken into account. The results agree both qualitatively and quantitatively with recent experimental outcomes

The imbalance between dynamic and stable microtubules underlies neurodegeneration induced by 2,5-hexanedione

Exposure to environmental toxins, including hydrocarbon solvents, increases the risk of developing Parkinson's disease. An emergent hypothesis considers microtubule dysfunction as one of the crucial events in triggering neuronal degeneration in Parkinson's disease. Here, we used 2,5-hexanedione (2,5-HD), the toxic metabolite of n-hexane, to analyse the early effects of toxin-induced neurodegeneration on the cytoskeleton in multiple model systems. In PC12 cells differentiated with nerve growth factor for 5 days, we found that 2,5-HD treatment affected all the cytoskeletal components. Moreover, we observed alterations in microtubule distribution and stability, in addition to the imbalance of post-translational modifications of \u3b1-tubulin. Similar defects were also found in vivo in 2,5-HD-intoxicated mice. Interestingly, we also found that 2,5-HD exposure induced significant changes in microtubule stability in human skin fibroblasts obtained from Parkinson's disease patients harbouring mutations in PRKN gene, whereas it was ineffective in healthy donor fibroblasts, suggesting that the genetic background may really make the difference in microtubule susceptibility to this environmental Parkinson's disease-related toxin. In conclusion, by showing the imbalance between dynamic and stable microtubules in hydrocarbon-induced parkinsonism, our data support the crucial role of microtubule defects in triggering neurodegeneration

A Web Semântica e a Educação

Esse artigo discute a construção e aplicação de ontologias parasistemas educacionais baseados na Web. A Web existente hoje com umnúmero exponencial de páginas e de acessos exige uma mudança significativanos modelos de busca e entendimento dos conteúdos disponibilizados baseadoem páginas “estruturadas”, que utilizam ferramentas interativas eautomáticas, onde máquinas participam efetivamente interagindo entre si.Diversos domínios do conhecimento poderão fazer uso deste novo recurso,como sistemas educacionais. Esta “nova” web é denominada Web Semânticae utiliza ontologias para obter uma especificação formal, explícita ecompartilhada de conceitos