On the properties of surface reconstructed silicon nanowires

We study by means of density-functional calculations the role of lateral surface reconstructions in determining the electrical properties of silicon nanowires. The different lateral reconstructions are explored by relaxing all the nanowires with crystalline bulk silicon structure and all possible ideal facets that correspond to an average diameter of 1.5 nm. We show that the reconstruction induces the formation of ubiquitous surface states that turn the wires into semi-metallic or metallic

Effect of partial ionization on wave propagation in solar magnetic flux tubes

Observations show that waves are ubiquitous in the solar atmosphere and may play an important role for plasma heating. The study of waves in the solar corona is usually based on linear ideal magnetohydrodynamics (MHD) for a fully ionized plasma. However, the plasma in the photosphere and the chromosphere is only partially ionized. Here we investigate theoretically the impact of partial ionization on MHD wave propagation in cylindrical flux tubes in the two-fluid model. We derive the general dispersion relation that takes into account the effects of neutral-ion collisions and the neutral gas pressure. We take the neutral-ion collision frequency as an arbitrary parameter. Particular results for transverse kink modes and slow magnetoacoustic modes are shown. We find that the wave frequencies only depend on the properties of the ionized fluid when the neutral-ion collision frequency is much lower that the wave frequency. For high collision frequencies realistic of the solar atmosphere ions and neutrals behave as a single fluid with an effective density corresponding to the sum of densities of both fluids and an effective sound velocity computed as the average of the sound velocities of ions and neutrals. The MHD wave frequencies are modified accordingly. The neutral gas pressure can be neglected when studying transverse kink waves but it has to be taken into account for a consistent description of slow magnetoacoustic waves. The MHD waves are damped due to neutral-ion collisions. The damping is most efficient when the wave frequency and the collision frequency are of the same order of magnitude. For high collision frequencies slow magnetoacoustic waves are more efficiently damped than transverse kink waves. In addition, we find the presence of cut-offs for certain combinations of parameters that cause the waves to become non-propagating.Comment: Accepted for publication in A&

The Thermal Instability of Solar Prominence Threads

The fine structure of solar prominences and filaments appears as thin and long threads in high-resolution images. In H-alpha observations of filaments, some threads can be observed for only 5 - 20 minutes before they seem to fade and eventually disappear, suggesting that these threads may have very short lifetimes. The presence of an instability might be the cause of this quick disappearance. Here, we study the thermal instability of prominence threads as an explanation of their sudden disappearance from H-alpha observations. We model a prominence thread as a magnetic tube with prominence conditions embedded in a coronal environment. We assume a variation of the physical properties in the transverse direction, so that the temperature and density continuously change from internal to external values in an inhomogeneous transitional layer representing the particular prominence-corona transition region (PCTR) of the thread. We use the nonadiabatic and resistive magnetohydrodynamic equations, which include terms due to thermal conduction parallel and perpendicular to the magnetic field, radiative losses, heating, and magnetic diffusion. We combine both analytical and numerical methods to study linear perturbations from the equilibrium state, focusing on unstable thermal solutions. We find that thermal modes are unstable in the PCTR for temperatures higher than 80,000 K, approximately. These modes are related to temperature disturbances that can lead to changes in the equilibrium due to rapid plasma heating or cooling. For typical prominence parameters, the instability time scale is of the order of a few minutes and is independent of the form of the temperature profile within the PCTR of the thread. This result indicates that thermal instability may play an important role for the short lifetimes of threads in the observations.Comment: Accepted for publication in Ap

Ab initio vibrations in nonequilibrium nanowires

We review recent results on electronic and thermal transport in two different quasi one-dimensional systems: Silicon nanowires (SiNW) and atomic gold chains. For SiNW's we compute the ballistic electronic and thermal transport properties on equal footing, allowing us to make quantitative predictions for the thermoelectric properties, while for the atomic gold chains we evaluate microscopically the damping of the vibrations, due to the coupling of the chain atoms to the modes in the bulk contacts. Both approaches are based on a combination of density-functional theory, and nonequilibrium Green's functions.Comment: 16 pages, to appear in Progress in Nonequilibrium Green's Functions IV (PNGF4), Eds. M. Bonitz and K. Baltzer, Glasgow, August 200

Prominence seismology using the period ratio of transverse thread oscillations

The ratio of the period of the fundamental mode to that of the first overtone of kink oscillations, from here on the "period ratio", is a seismology tool that can be used to infer information about the spatial variation of density along solar magnetic flux tubes. The period ratio is 2 in longitudinally homogeneous thin tubes, but it differs from 2 due to longitudinal inhomogeneity. In this paper we investigate the period ratio in longitudinally inhomogeneous prominence threads and explore its implications for prominence seismology. We numerically solve the two-dimensional eigenvalue problem of kink oscillations in a model of a prominence thread. We take into account three nonuniform density profiles along the thread. In agreement with previous works that used simple piecewise constant density profiles, we find that the period ratio is larger than 2 in prominence threads. When the ratio of the central density to that at the footpoints is fixed, the period ratio depends strongly on the form of the density profile along the thread. The more concentrated the dense prominence plasma near the center of the tube, the larger the period ratio. However, the period ratio is found to be independent of the specific density profile when the spatially averaged density in the thread is the same for all the profiles. An empirical fit of the dependence of the period ratio on the average density is given and its use for prominence seismology is discussed.Comment: Accepted for publication in A&

Fast computation of the Kohn-Sham susceptibility of large systems

For hybrid systems, such as molecules grafted onto solid surfaces, the calculation of linear response in time dependent density functional theory is slowed down by the need to calculate, in N^4 operations, the susceptibility of N non interacting Kohn-Sham reference electrons. We show how this susceptibility can be calculated N times faster within finite precision. By itself or in combination with previous methods, this should facilitate the calculation of TDDFT response and optical spectra of hybrid systems.Comment: submitted 25/1/200

Zc(3900)Z_c(3900): Confronting theory and lattice simulations

We consider a recent $T$-matrix analysis by Albaladejo {\it et al.}, [Phys.\ Lett.\ B {\bf 755}, 337 (2016)] which accounts for the $J/\psi\pi$ and $D^\ast\bar{D}$ coupled--channels dynamics, and that successfully describes the experimental information concerning the recently discovered $Z_c(3900)^\pm$. Within such scheme, the data can be similarly well described in two different scenarios, where the $Z_c(3900)$ is either a resonance or a virtual state. To shed light into the nature of this state, we apply this formalism in a finite box with the aim of comparing with recent Lattice QCD (LQCD) simulations. We see that the energy levels obtained for both scenarios agree well with those obtained in the single-volume LQCD simulation reported in Prelovsek {\it et al.} [Phys.\ Rev.\ D {\bf 91}, 014504 (2015)], making thus difficult to disentangle between both possibilities. We also study the volume dependence of the energy levels obtained with our formalism, and suggest that LQCD simulations performed at several volumes could help in discerning the actual nature of the intriguing $Z_c(3900)$ state

Recovering hidden Bloch character: Unfolding Electrons, Phonons, and Slabs

For a quantum state, or classical harmonic normal mode, of a system of spatial periodicity "R", Bloch character is encoded in a wavevector "K". One can ask whether this state has partial Bloch character "k" corresponding to a finer scale of periodicity "r". Answering this is called "unfolding." A theorem is proven that yields a mathematically clear prescription for unfolding, by examining translational properties of the state, requiring no "reference states" or basis functions with the finer periodicity (r,k). A question then arises, how should one assign partial Bloch character to a state of a finite system? A slab, finite in one direction, is used as the example. Perpendicular components k_z of the wavevector are not explicitly defined, but may be hidden in the state (and eigenvector |i>.) A prescription for extracting k_z is offered and tested. An idealized silicon (111) surface is used as the example. Slab-unfolding reveals surface-localized states and resonances which were not evident from dispersion curves alone.Comment: 11 pages, 7 figure

Magnetism and half-metallicity at the O surfaces of ceramic oxides

The occurence of spin-polarization at ZrO$_{2}$, Al$_{2}$O$_{3}$ and MgO surfaces is proved by means of \textit{ab-initio} calculations within the density functional theory. Large spin moments, as high as 1.56 $\mu_B$, develop at O-ended polar terminations, transforming the non-magnetic insulator into a half-metal. The magnetic moments mainly reside in the surface oxygen atoms and their origin is related to the existence of $2p$ holes of well-defined spin polarization at the valence band of the ionic oxide. The direct relation between magnetization and local loss of donor charge makes possible to extend the magnetization mechanism beyond surface properties