Energetics of intrinsic point defects in ZrSiO4_4

Using first principles calculations we have studied the formation energies, electron and hole affinities, and electronic levels of intrinsic point defects in zircon. The atomic structures of charged interstitials, vacancies, Frenkel pairs and anti-site defects are obtained. The limit of high concentration of point defects, relevant for the use of this material in nuclear waste immobilization, was studied with a variable lattice relaxation that can simulate the swelling induced by radiation damage. The limit of low concentration of defects is simulated with larger cells and fixed lattice parameters. Using known band offset values at the interface of zircon with silicon, we analyze the foreseeable effect of the defects on the electronic properties of zircon used as gate in metal-oxide-semiconductor devices.Comment: preprint 16 pages, 4 figures, and 5 table

Structural relaxations in electronically excited poly(para-phenylene)

Structural relaxations in electronically excited poly(para-phenylene) are studied using many-body perturbation theory and density-functional-theory methods. A sophisticated description of the electron-hole interaction is required to describe the energies of the excitonic states, but we show that the structural relaxations associated with exciton formation can be obtained quite accurately within a constrained density-functional-theory approach. We find that the structural relaxations in the low-energy excitonic states extend over about 8 monomers, leading to an energy reduction of 0.22 eV and a Stokes shift of 0.40 eV.Comment: 4 pages, 3 figure

Low-energy quantum dynamics of atoms at defects. Interstitial oxygen in silicon

The problem of the low-energy highly-anharmonic quantum dynamics of isolated impurities in solids is addressed by using path-integral Monte Carlo simulations. Interstitial oxygen in silicon is studied as a prototypical example showing such a behavior. The assignment of a "geometry" to the defect is discussed. Depending on the potential (or on the impurity mass), there is a "classical" regime, where the maximum probability-density for the oxygen nucleus is at the potential minimum. There is another regime, associated to highly anharmonic potentials, where this is not the case. Both regimes are separated by a sharp transition. Also, the decoupling of the many-nuclei problem into a one-body Hamiltonian to describe the low-energy dynamics is studied. The adiabatic potential obtained from the relaxation of all the other degrees of freedom at each value of the coordinate associated to the low-energy motion, gives the best approximation to the full many-nuclei problem.Comment: RevTeX, 6 pages plus 4 figures (all the figures were not accesible before

Intrinsic point defects and volume swelling in ZrSiO4 under irradiation

The effects of high concentration of point defects in crystalline ZrSiO4 as originated by exposure to radiation, have been simulated using first principles density functional calculations. Structural relaxation and vibrational studies were performed for a catalogue of intrinsic point defects, with different charge states and concentrations. The experimental evidence of a large anisotropic volume swelling in natural and artificially irradiated samples is used to select the subset of defects that give similar lattice swelling for the concentrations studied, namely interstitials of O and Si, and the anti-site Zr(Si), Calculated vibrational spectra for the interstitials show additional evidence for the presence of high concentrations of some of these defects in irradiated zircon.Comment: 9 pages, 7 (color) figure

Network Awareness of P2P Live Streaming Applications

Early P2P-TV systems have already attracted millions of users, and many new commercial solutions are entering this market. Little information is however available about how these systems work. In this paper we present large scale sets of experiments to compare three of the most successful P2P-TV systems, namely PPLive, SopCast and TVAnts. Our goal is to assess what level of "network awareness" has been embedded in the applications, i.e., what parameters mainly drive the peer selection and data exchange. By using a general framework that can be extended to other systems and metrics, we show that all applications largely base their choices on the peer bandwidth, i.e., they prefer high-bandwidth users, which is rather intuitive. Moreover, TVAnts and PPLive exhibits also a preference to exchange data among peers in the same autonomous system the peer belongs to. However, no evidence about preference versus peers in the same subnet or that are closer to the considered peer emerges. We believe that next-generation P2P live streaming applications definitively need to improve the level of network-awareness, so to better localize the traffic in the network and thus increase their network-friendliness as wel

Kinematic studies of transport across an island wake, with application to the Canary islands

Transport from nutrient-rich coastal upwellings is a key factor influencing biological activity in surrounding waters and even in the open ocean. The rich upwelling in the North-Western African coast is known to interact strongly with the wake of the Canary islands, giving rise to filaments and other mesoscale structures of increased productivity. Motivated by this scenario, we introduce a simplified two-dimensional kinematic flow describing the wake of an island in a stream, and study the conditions under which there is a net transport of substances across the wake. For small vorticity values in the wake, it acts as a barrier, but there is a transition when increasing vorticity so that for values appropriate to the Canary area, it entrains fluid and enhances cross-wake transport.Comment: 28 pages, 13 figure

Magnetic order in the Ising model with parallel dynamics

It is discussed how the equilibrium properties of the Ising model are described by an Hamiltonian with an antiferromagnetic low temperature behavior if only an heat bath dynamics, with the characteristics of a Probabilistic Cellular Automaton, is assumed to determine the temporal evolution of the system.Comment: 9 pages, 3 figure

Surface energy and stability of stress-driven discommensurate surface structures

A method is presented to obtain {\it ab initio} upper and lower bounds to surface energies of stress-driven discommensurate surface structures, possibly non-periodic or exhibiting very large unit cells. The instability of the stressed, commensurate parent of the discommensurate structure sets an upper bound to its surface energy; a lower bound is defined by the surface energy of an ideally commensurate but laterally strained hypothetical surface system. The surface energies of the phases of the Si(111):Ga and Ge(111):Ga systems and the energies of the discommensurations are determined within $\pm 0.2$ eV.Comment: 4 pages RevTeX. 2 Figures not included. Ask for a hard copy (through regular mail) to [email protected]

Electrons in Dry DNA from Density Functional Calculations

The electronic structure of an infinite poly-guanine - poly-cytosine DNA molecule in its dry A-helix structure is studied by means of density-functional calculations. An extensive study of 30 nucleic base pairs is performed to validate the method. The electronic energy bands of DNA close to the Fermi level are then analyzed in order to clarify the electron transport properties in this particularly simple DNA realization, probably the best suited candidate for conduction. The energy scale found for the relevant band widths, as compared with the energy fluctuations of vibrational or genetic-sequence origin, makes highly implausible the coherent transport of electrons in this system. The possibility of diffusive transport with sub-nanometer mean free paths is, however, still open. Information for model Hamiltonians for conduction is provided.Comment: 8 pages, 4 figure

Hamiltonian flows on null curves

The local motion of a null curve in Minkowski 3-space induces an evolution equation for its Lorentz invariant curvature. Special motions are constructed whose induced evolution equations are the members of the KdV hierarchy. The null curves which move under the KdV flow without changing shape are proven to be the trajectories of a certain particle model on null curves described by a Lagrangian linear in the curvature. In addition, it is shown that the curvature of a null curve which evolves by similarities can be computed in terms of the solutions of the second Painlev\'e equation.Comment: 14 pages, v2: final version; minor changes in the expositio