Magnetic response of carbon nanotubes from ab initio calculations

We present {\it ab initio} calculations of the magnetic susceptibility and of the $^{13}$C chemical shift for carbon nanotubes, both isolated and in bundles. These calculations are performed using the recently proposed gauge-including projector augmented-wave approach for the calculation of magnetic response in periodic insulating systems. We have focused on the semiconducting zigzag nanotubes with diameters ranging from 0.6 to 1.6 nm. Both the susceptibility and the isotropic shift exhibit a dependence with the diameter (D) and the chirality of the tube (although this dependence is stronger for the susceptibility). The isotropic shift behaves asymptotically as $\alpha/D + 116.0$, where $\alpha$ is a different constant for each family of nanotubes. For a tube diameter of around 1.2 nm, a value normally found in experimental samples, our results are in excellent agreement with experiments. Moreover, we calculated the chemical shift of a double-wall tube. We found a diamagnetic shift of the isotropic lines corresponding to the atoms of the inner tube due to the effect of the outer tube. This shift is in good agreement with recent experiments, and can be easily explained by demagnetizing currents circulating the outer tube.Comment: 7 pages, 4 figure

ANALISI TERMO-MECCANICHE DI DIAFRAMMI ENERGETICAMENTE ATTIVI

I diaframmi energeticamente attivi sono un particolare tipo di opera di sostegno all’interno dei quali è installato uno scambiatore di calore che sfrutta l’energia geotermica del terreno. Scopo di questo lavoro è stato individuare le condizioni termiche estive più gravose per un diaframma durante l’esercizio dell’impianto geotermico e, mediante analisi numeriche termo-meccaniche, studiare l’influenza dello scambio termico sul comportamento dell’opera di sostegno in termini di spostamenti, deformazioni e sforzi indotti nel diaframma

Star product and the general Leigh-Strassler deformation

We extend the definition of the star product introduced by Lunin and Maldacena to study marginal deformations of N=4 SYM. The essential difference from the latter is that instead of considering U(1)xU(1) non-R-symmetry, with charges in a corresponding diagonal matrix, we consider two Z_3-symmetries followed by an SU(3) transformation, with resulting off-diagonal elements. From this procedure we obtain a more general Leigh-Strassler deformation, including cubic terms with the same index, for specific values of the coupling constants. We argue that the conformal property of N=4 SYM is preserved, in both beta- (one-parameter) and gamma_{i}-deformed (three-parameters) theories, since the deformation for each amplitude can be extracted in a prefactor. We also conclude that the obtained amplitudes should follow the iterative structure of MHV amplitudes found by Bern, Dixon and Smirnov.Comment: 21 pages, no figures, JHEP3, v2: references added, v3: appendix A added, v4: clarification in section 3.

Effects of magnetism and doping on the electron-phonon coupling in BaFe2_{2}As2_{2}

We calculate the effect of local magnetic moments on the electron-phonon coupling in BaFe$_{2}$As$_{2}+\delta$ using the density functional perturbation theory. We show that the magnetism enhances the total electron-phonon coupling by $\sim 50$, up to $\lambda \lesssim 0.35$, still not enough to explain the high critical temperature, but strong enough to have a non-negligible effect on superconductivity, for instance, by frustrating the coupling with spin fluctuations and inducing order parameter nodes. The enhancement comes mostly from a renormalization of the electron-phonon matrix elements. We also investigate, in the rigid band approximation, the effect of doping, and find that $\lambda$ versus doping does not mirror the behavior of the density of states; while the latter decreases upon electron doping, the former does not, and even increases slightly.Comment: 4 pages, 3 figure

Effects of Light and Water Availability on the Performance of Hemlock Woolly Adelgid (Hemiptera: Adelgidae)

Eastern hemlock (Tsuga canadensis (L.) Carriere) is a dominant shade-tolerant tree in northeastern United States that has been declining since the arrival of the hemlock woolly adelgid (Adelges tsugae Annand). Determining where A. tsugae settles under different abiotic conditions is important in understanding the insect’s expansion. Resource availability such as light and water can affect herbivore selectivity and damage. We examined how A. tsugae settlement and survival were affected by differences in light intensity and water availability, and how adelgid affected tree performance growing in these different abiotic treatments. In a greenhouse at the University of Rhode Island, we conducted an experiment in which the factors light (full-sun, shaded), water (water-stressed, watered), and adelgid (infested, insect-free) were fully crossed for a total of eight treatments (20 two-year-old hemlock saplings per treatment). We measured photosynthesis, transpiration, water potential, relative water content, adelgid density, and survival throughout the experiment. Adelgid settlement was higher on the old-growth foliage of shaded and water-stressed trees, but their survival was not altered by foliage age or either abiotic factor. The trees responded more to the light treatments than the water treatments. Light treatments caused a difference in relative water content, photosynthetic rate, transpiration, and water potential; however, water availability did not alter these variables. Adelgid did not enhance the impact of these abiotic treatments. Further studies are needed to get a better understanding of how these abiotic factors impact adelgid densities and tree health, and to determine why adelgid settlement was higher in the shaded treatments

Electron-phonon coupling and phonon self-energy in MgB2_2: do we really understand MgB2_2 Raman spectra ?

We consider a model Hamiltonian fitted on the ab-initio band structure to describe the electron-phonon coupling between the electronic $\sigma-$bands and the phonon E$_{2g}$ mode in MgB$_2$. The model allows for analytical calculations and numerical treatments using very large k-point grids. We calculate the phonon self-energy of the E$_{2g}$ mode along two high symmetry directions in the Brillouin zone. We demonstrate that the contribution of the $\sigma$ bands to the Raman linewidth of the E$_{2g}$ mode via the electron-phonon coupling is zero. As a consequence the large resonance seen in Raman experiments cannot be interpreted as originated from the $E_{2g}$ mode at $\Gamma$. We examine in details the effects of Fermi surface singularities in the phonon spectrum and linewidth and we determine the magnitude of finite temperature effects in the the phonon self-energy. From our findings we suggest several possible effects which might be responsible for the MgB$_2$ Raman spectra.Comment: 10 pages, 9 figure

Membrane Type 1 Matrix Metalloproteinase Regulates Monocyte Migration and Collagen Destruction in Tuberculosis

Tuberculosis (TB) remains a global pandemic and drug resistance is rising. Multicellular granuloma formation is the pathological hallmark of Mycobacterium tuberculosis infection. The membrane type 1 matrix metalloproteinase (MT1-MMP or MMP-14) is a collagenase that is key in leukocyte migration and collagen destruction. In patients with TB, induced sputum MT1-MMP mRNA levels were increased 5.1-fold compared with matched controls and correlated positively with extent of lung infiltration on chest radiographs (r = 0.483; p < 0.05). M. tuberculosis infection of primary human monocytes increased MT1-MMP surface expression 31.7-fold and gene expression 24.5-fold. M. tuberculosis-infected monocytes degraded collagen matrix in an MT1-MMP-dependent manner, and MT1-MMP neutralization decreased collagen degradation by 73%. In human TB granulomas, MT1-MMP immunoreactivity was observed in macrophages throughout the granuloma. Monocyte-monocyte networks caused a 17.5-fold increase in MT1-MMP surface expression dependent on p38 MAPK and G protein-coupled receptor-dependent signaling. Monocytes migrating toward agarose beads impregnated with conditioned media from M. tuberculosis-infected monocytes expressed MT1-MMP. Neutralization of MT1-MMP activity decreased this M. tuberculosis network-dependent monocyte migration by 44%. Taken together, we demonstrate that MT1-MMP is central to two key elements of TB pathogenesis, causing collagen degradation and regulating monocyte migration

All-electron magnetic response with pseudopotentials: NMR chemical shifts

A theory for the ab initio calculation of all-electron NMR chemical shifts in insulators using pseudopotentials is presented. It is formulated for both finite and infinitely periodic systems and is based on an extension to the Projector Augmented Wave approach of Bloechl [P. E. Bloechl, Phys. Rev. B 50, 17953 (1994)] and the method of Mauri et al [F. Mauri, B.G. Pfrommer, and S.G. Louie, Phys. Rev. Lett. 77, 5300 (1996)]. The theory is successfully validated for molecules by comparison with a selection of quantum chemical results, and in periodic systems by comparison with plane-wave all-electron results for diamond.Comment: 25 pages, 4 tables, submitted to Physical Review

Total energy global optimizations using non orthogonal localized orbitals

An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground state energy, without being trapped at local minima. The present approach overcomes the multiple minima problem present within the original formulation of orbital based $O(N)$ methods; it therefore makes it possible to perform $O(N)$ calculations for an arbitrary system, without including any information about the system bonding properties in the construction of the input wavefunctions. Furthermore, while retaining the same computational cost as the original approach, our formulation allows one to improve the variational estimate of the ground state energy, and the energy conservation during a molecular dynamics run. Several numerical examples for surfaces, bulk systems and clusters are presented and discussed.Comment: 24 pages, RevTex file, 5 figures available upon reques