Electronic properties of disordered corner-sharing tetrahedral lattices

We have examined the behaviour of noninteracting electrons moving on a corner-sharing tetrahedral lattice into which we introduce a uniform (box) distribution, of width W, of random on-site energies. We have used both the relative localization length and the spectral rigidity to analyze the nature of the eigenstates, and have determined both the mobility edge trajectories as a function of W, and the critical disorder, Wc, beyond which all states are localized. We find (i) that the mobility edge trajectories (energies Ec vs. disorder W) are qualitatively different from those found for a simple cubic lattice, and (ii) that the spectral rigidity is scale invariant at Wc and thus provides a reliable method of estimating this quantity -- we find Wc/t=14.5. We discuss our results in the context of the metal-to-insulator transition undergone by LiAlyTi{2-y}O4 in a quantum site percolation model that also includes the above-mentioned Anderson disorder, and show that the effects produced by Anderson disorder are far less important than those produced by quantum site percolation, at least in the determination of the doping concentration at which the metal-to-insulator transition is predicted to occur

Electronic Properties of Boron and Nitrogen doped graphene: A first principles study

Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron doping), the Dirac point in the graphene band structure shifts below the Fermi level and an energy gap appears at the high symmetric K-point. On the other hand, by B (hole doping), the Dirac point shifts above the Fermi level and a gap appears. Upon co-doping of graphene by B and N, the energy gap between valence and conduction bands appears at Fermi level and the system behaves as narrow gap semiconductor. Obtained results are found to be in well agreement with available experimental findings.Comment: 11 pages, 4 figures, 1 table, submitted to J. Nanopart. Re

N17 Modifies mutant Huntingtin nuclear pathogenesis and severity of disease in HD BAC transgenic mice.

The nucleus is a critical subcellular compartment for the pathogenesis of polyglutamine disorders, including Huntington's disease (HD). Recent studies suggest the first 17-amino-acid domain (N17) of mutant huntingtin (mHTT) mediates its nuclear exclusion in cultured cells. Here, we test whether N17 could be a molecular determinant of nuclear mHTT pathogenesis in vivo. BAC transgenic mice expressing mHTT lacking the N17 domain (BACHD-ΔN17) show dramatically accelerated mHTT pathology exclusively in the nucleus, which is associated with HD-like transcriptionopathy. Interestingly, BACHD-ΔN17 mice manifest more overt disease-like phenotypes than the original BACHD mice, including body weight loss, movement deficits, robust striatal neuron loss, and neuroinflammation. Mechanistically, N17 is necessary for nuclear exclusion of small mHTT fragments that are part of nuclear pathology in HD. Together, our study suggests that N17 modifies nuclear pathogenesis and disease severity in HD mice by regulating subcellular localization of known nuclear pathogenic mHTT species

Methane storms as a driver of Titan's dune orientation

Titan's equatorial regions are covered by eastward propagating linear dunes. This direction is opposite to mean surface winds simulated by Global Climate Models (GCMs), which are oriented westward at these latitudes, similar to trade winds on Earth. Different hypotheses have been proposed to address this apparent contradiction, involving Saturn's gravitational tides, large scale topography or wind statistics, but none of them can explain a global eastward dune propagation in the equatorial band. Here we analyse the impact of equinoctial tropical methane storms developing in the superrotating atmosphere (i.e. the eastward winds at high altitude) on Titan's dune orientation. Using mesoscale simulations of convective methane clouds with a GCM wind profile featuring superrotation, we show that Titan's storms should produce fast eastward gust fronts above the surface. Such gusts dominate the aeolian transport, allowing dunes to extend eastward. This analysis therefore suggests a coupling between superrotation, tropical methane storms and dune formation on Titan. Furthermore, together with GCM predictions and analogies to some terrestrial dune fields, this work provides a general framework explaining several major features of Titan's dunes: linear shape, eastward propagation and poleward divergence, and implies an equatorial origin of Titan's dune sand.Comment: Published online on Nature Geoscience on 13 April 201

Finite-Element Discretization of Static Hamilton-Jacobi Equations Based on a Local Variational Principle

We propose a linear finite-element discretization of Dirichlet problems for static Hamilton-Jacobi equations on unstructured triangulations. The discretization is based on simplified localized Dirichlet problems that are solved by a local variational principle. It generalizes several approaches known in the literature and allows for a simple and transparent convergence theory. In this paper the resulting system of nonlinear equations is solved by an adaptive Gauss-Seidel iteration that is easily implemented and quite effective as a couple of numerical experiments show.Comment: 19 page

Impurity and spin effects on the magneto-spectroscopy of a THz-modulated nanostructure

We present a grid-free DFT model appropriate to explore the time evolution of electronic states in a semiconductor nanostructure. The model can be used to investigate both the linear and the nonlinear response of the system to an external short-time perturbation in the THz regime. We use the model to study the effects of impurities on the magneto-spectroscopy of a two-dimensional electron gas in a nanostructure excited by an intense THz radiation. We do observe a reduction in the binding energy of the impurity with increasing excitation strength, and at a finite magnetic field we find a slow onset of collective spin-oscillations that can be made to vanish with a stronger excitation.Comment: LaTeX,10 pages with 11 embedded postscript figure

Thermal breakage of window glass in room fires conditions - Analysis of some important parameters

In a compartment fire, the breakage and possible fallout of a window glass has a significant impact on the fire dynamics. The thermal breakage of glass depends on various parameters such as glass type, edge shading, edges conditions and constraints on the glass. The purpose of the present study is to investigate some of the key parameters affecting the thermal breakage of window glass in fire conditions using a recently developed and validated computer tool. Fallout is not within the scope of this study. Different boundary conditions of the glass pane (unconstrained and constrained) subjected to fire radiant heat are investigated. The analysis shows that to prevent glass thermal breakage, it is important to provide enough spacing between the frame and glass pane to accommodate the thermal expansion, and constraints on the glass structure should be avoided. The zones where the glass is likely to crack first are shown. The study also quantifies the effects of glass edge conditions on its thermal breakage in fire conditions; such analysis has not been reported in the literature due to its complexity and the statistical nature of edge flaws. The results show that an ordinary float glass mostly used in windows, with the “as-cut” edge condition would break later and is stronger than a ground edge or polished edge glass for the scenarios investigated. The study demonstrates how a predictive tool could be employed for a better understanding of thermal breakage of window glass in fires and for design guidance

Efficient total energy calculations from self-energy models

We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of many-body perturbation theory by using an efficient model of the self-energy, that nevertheless retains the main features of the exact operator. The method shows promising performance when tested against quantum Monte Carlo results for the linear response of the homogeneous electron gas and structural properties of bulk silicon

Planar Drawings of Fixed-Mobile Bigraphs

A fixed-mobile bigraph G is a bipartite graph such that the vertices of one partition set are given with fixed positions in the plane and the mobile vertices of the other part, together with the edges, must be added to the drawing. We assume that G is planar and study the problem of finding, for a given k >= 0, a planar poly-line drawing of G with at most k bends per edge. In the most general case, we show NP-hardness. For k=0 and under additional constraints on the positions of the fixed or mobile vertices, we either prove that the problem is polynomial-time solvable or prove that it belongs to NP. Finally, we present a polynomial-time testing algorithm for a certain type of "layered" 1-bend drawings