Electronic structure of polychiral carbon nanotubes

Most of the works devoted so far to the electronic band structure of multiwall nanotubes have been restricted to the case where the individual layers have the same helicity. By comparison, much less is known on the electronic properties of multiwall nanotubes that mix different helicities. These are interesting systems, however, since they can be composed of both metallic and semiconducting layers. For the present work, tight-binding calculations were undertaken for polychiral two-layer nanotubes such as (9,6)@(15,10), (6,6)@(18,2), and others. The recursion technique was used to investigate how the densities of states of the individual layers are affected by the intertube coupling. Constant-current STM images were also calculated for these systems. The result obtained is that the image of a two-wall nanotube is pretty much the same as the one of the isolated external layer. It is only in the case of monochiral, commensurate structures like (5,5)@(10,10) that interlayer effects can be seen on the STM topography.Comment: 12 pages plus 6 figures included in the postscript fil

Short-Time Critical Dynamics of Damage Spreading in the Two-Dimensional Ising Model

The short-time critical dynamics of propagation of damage in the Ising ferromagnet in two dimensions is studied by means of Monte Carlo simulations. Starting with equilibrium configurations at $T= \infty$ and magnetization $M=0$, an initial damage is created by flipping a small amount of spins in one of the two replicas studied. In this way, the initial damage is proportional to the initial magnetization $M_0$ in one of the configurations upon quenching the system at $T_C$, the Onsager critical temperature of the ferromagnetic-paramagnetic transition. It is found that, at short times, the damage increases with an exponent $\theta_D=1.915(3)$, which is much larger than the exponent $\theta=0.197$ characteristic of the initial increase of the magnetization $M(t)$. Also, an epidemic study was performed. It is found that the average distance from the origin of the epidemic ($\langle R^2(t)\rangle$) grows with an exponent $z^* \approx \eta \approx 1.9$, which is the same, within error bars, as the exponent $\theta_D$. However, the survival probability of the epidemics reaches a plateau so that $\delta=0$. On the other hand, by quenching the system to lower temperatures one observes the critical spreading of the damage at $T_{D}\simeq 0.51 T_C$, where all the measured observables exhibit power laws with exponents $\theta_D = 1.026(3)$, $\delta = 0.133(1)$, and $z^*=1.74(3)$.Comment: 11 pages, 9 figures (included). Phys. Rev. E (2010), in press

Dielectric screening in two-dimensional insulators: Implications for excitonic and impurity states in graphane

For atomic thin layer insulating materials we provide an exact analytic form of the two-dimensional screened potential. In contrast to three-dimensional systems where the macroscopic screening can be described by a static dielectric constant in 2D systems the macroscopic screening is non local (q-dependent) showing a logarithmic divergence for small distances and reaching the unscreened Coulomb potential for large distances. The cross-over of these two regimes is dictated by 2D layer polarizability that can be easily computed by standard first-principles techniques. The present results have strong implications for describing gap-impurity levels and also exciton binding energies. The simple model derived here captures the main physical effects and reproduces well, for the case of graphane, the full many-body GW plus Bethe-Salpeter calculations. As an additional outcome we show that the impurity hole-doping in graphane leads to strongly localized states, what hampers applications in electronic devices. In spite of the inefficient and nonlocal two-dimensional macroscopic screening we demonstrate that a simple $\mathbf{k}\cdot\mathbf{p}$ approach is capable to describe the electronic and transport properties of confined 2D systems.Comment: 17 pages, 3 figure

Sodium: a charge-transfer insulator at high pressures

By means of first-principles methods we analyze the optical response of transparent dense sodium as a function of applied pressure. We discover an unusual kind of charge-transfer exciton that proceeds from the interstitial distribution of valence electrons repelled away from the ionic cores by the Coulomb interaction and the Pauli repulsion. The predicted absorption spectrum shows a strong anisotropy with light polarization that just at pressures above the metal-insulator transition manifests as sodium being optically transparent in one direction but reflective in the other. This result provides a key information about the crystal structure of transparent sodium, a new unconventional inorganic electride.Comment: revtex4, 5+8 page

Silicite: the layered allotrope of silicon

Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon crystal, they have wider indirect band gaps but also increased absorption in the visible range making them more interesting for photovoltaic applications. These stable phases consist of intriguing stacking of dumbbell patterned silicene layers having trigonal structure with $\sqrt{3} \times \sqrt{3}$ periodicity of silicene and have cohesive energies smaller but comparable to that of the cubic diamond silicon. Our findings also provide atomic scale mechanisms for the growth of multilayer silicene as well as silicites

Exact Kohn-Sham potential of strongly correlated finite systems

The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem has led to a discussion of properties that the local Kohn-Sham potential has to satisfy in order to correctly describe strongly correlated systems. We derive an analytic expression for this potential at the dissociation limit and show that the numerical calculations for a one-dimensional two electron model system indeed approach and reach this limit. It is shown that the functional form of the potential is universal, i.e. independent of the details of the system.Comment: 17 pages, 3 figures, submitted to JC

The Magellanic Bridge cluster NGC 796: Deep optical AO imaging reveals the stellar content and initial mass function of a massive open cluster

NGC 796 is a massive young cluster located 59 kpc from us in the diffuse intergalactic medium of the 1/5-1/10 $Z_{\odot}$ Magellanic Bridge, allowing to probe variations in star formation and stellar evolution processes as a function of metallicity in a resolved fashion, providing a link between resolved studies of nearby solar-metallicity and unresolved distant metal-poor clusters located in high-redshift galaxies. In this paper, we present adaptive optics $gri$H$\alpha$ imaging of NGC 796 (at 0.5", which is ~0.14 pc at the cluster distance) along with optical spectroscopy of two bright members to quantify the cluster properties. Our aim is to explore if star formation and stellar evolution varies as a function of metallicity by comparing the properties of NGC 796 to higher metallicity clusters. We find from isochronal fitting of the cluster main sequence in the colour-magnitude diagram an age of 20$^{+12}_{-5}$ Myr. Based on the cluster luminosity function, we derive a top-heavy stellar initial mass function (IMF) with a slope $\alpha$ = 1.99$\pm$0.2, hinting at an metallicity and/or environmental dependence of the IMF which may lead to a top-heavy IMF in the early Universe. Study of the H$\alpha$ emission line stars reveals that Classical Be stars constitute a higher fraction of the total B-type stars when compared with similar clusters at greater metallicity, providing some support to the chemically homogeneous theory of stellar evolution. Overall, NGC 796 has a total estimated mass of 990$\pm200$ $M_{\odot}$, and a core radius of 1.4$\pm$0.3 pc which classifies it as a massive young open cluster, unique in the diffuse interstellar medium of the Magellanic Bridge.Comment: Accepted for publication in the Astrophysical Journal. Contains 14 pages, 11 figures, and 3 table

Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory

We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time non-local) optimized effective potential (OEP) equation for the electron- photon system is derived. We test the new approximation in the Rabi model from weak to strong coupling regimes. It is shown that the OEP (i) improves the classical description, (ii) reproduces the quantitative behavior of the exact ground-state properties and (iii) accurately captures the dynamics entering the ultra-strong coupling regime. The present formalism opens the path to a first-principles description of correlated electron-photon systems, bridging the gap between electronic structure methods and quantum optics for real material applications.Comment: 5 pages, 2 figure