Optical observations of very low ionization HII regions in the large Magellanic cloud

Several very low ionization isolated HII regions were detected on a prism-objective plate of the Large Magellanic Cloud. Most of the objects show a very weak (OIII) lambda 5007 emission line and, on the other hand the (OII) lambda 6584 doublets are very intense. This kind of objects seem to be ideal in order to determine accurate N and O abundance, avoiding the use of large ionization correction factors in the N abundance determination. Spectrophotometric observations of these regions were carried out with the 4 m telescope and the 2-D Frutti spectrograph at Cerro Tololo, and with the 1.52 m and the Image Dissector Scanner (IDS) at La Silla, ESO. The wavelength range lambda lambda 3700 to 7000 A was covered. Calibrated fluxes of the emission lines detected were measured, and from these data preliminary results of physical conditions of the gas as well as some ionic abundances were derived. Comparisons of the observations with ionization structure models show that the effective temperatures of the ionizing stars are less than 35,000 K. Possible abundances gradients across the large megallanic cloud are discussed

Phonon Softening and Direct to Indirect Bandgap Crossover in Strained Single Layer MoSe2

Motivated by recent experimental observations of Tongay et al. [Tongay et al., Nano Letters, 12(11), 5576 (2012)] we show how the electronic properties and Raman characteristics of single layer MoSe2 are affected by elastic biaxial strain. We found that with increasing strain: (1) the E' and E" Raman peaks (E1g and E2g in bulk) exhibit significant red shifts (up to 30 cm-1), (2) the position of the A1' peak remains at 180 cm-1 (A1g in bulk) and does not change considerably with further strain, (3) the dispersion of low energy flexural phonons crosses over from quadratic to linear and (4) the electronic band structure undergoes a direct to indirect bandgap crossover under 3% biaxial tensile strain. Thus the application of strain appears to be a promising approach for a rapid and reversible tuning of the electronic, vibrational and optical properties of single layer MoSe2 and similar MX2 dichalcogenides.Comment: http://link.aps.org/doi/10.1103/PhysRevB.87.12541

High Excitation Molecular Gas in the Magellanic Clouds

We present the first survey of submillimeter CO 4-3 emission in the Magellanic Clouds. The survey is comprised of 15 6'x6' maps obtained using the AST/RO telescope toward the molecular peaks of the Large and Small Magellanic Clouds. We have used these data to constrain the physical conditions in these objects, in particular their molecular gas density and temperature. We find that there are significant amounts of molecular gas associated with most of these molecular peaks, and that high molecular gas temperatures are pervasive throughout our sample. We discuss whether this may be due to the low metallicities and the associated dearth of gas coolants in the Clouds, and conclude that the present sample is insufficient to assert this effect.Comment: 18 pages, 3 figures, 5 tables. To appear in Ap

Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study

We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that the ab initio study of the electronic structure of such a large system presents, we show that TDDFT is able to provide an accurate description of the excited state properties of the system. In particular we calculate the photo-absorption spectrum of the supra-molecular assembly, and we provide an interpretation of the photo-excitation mechanism in terms of the properties of the component moieties. The spectrum is in good agreement with experimental data, and provides useful insight on the photo-induced charge transfer mechanism which characterizes the system.Comment: Accepted for publication on JPC, March 09th 200

Comparative Analysis of Molecular Clouds in M31, M33 and the Milky Way

We present BIMA observations of a 2\arcmin field in the northeastern spiral arm of M31. In this region we find six giant molecular clouds that have a mean diameter of 57$\pm$13 pc, a mean velocity width of 6.5$\pm$1.2 \kms, and a mean molecular mass of 3.0 $\pm$ 1.6 $\times$ 10$^5$\Msun. The peak brightness temperature of these clouds ranges from 1.6--4.2 K. We compare these clouds to clouds in M33 observed by \citet{wilson90} using the OVRO millimeter array, and some cloud complexes in the Milky Way observed by \cite{dame01} using the CfA 1.2m telescope. In order to properly compare the single dish data to the spatially filtered interferometric data, we project several well-known Milky Way complexes to the distance of Andromeda and simulate their observation with the BIMA interferometer. We compare the simulated Milky Way clouds with the M31 and M33 data using the same cloud identification and analysis technique and find no significant differences in the cloud properties in all three galaxies. Thus we conclude that previous claims of differences in the molecular cloud properties between these galaxies may have been due to differences in the choice of cloud identification techniques. With the upcoming CARMA array, individual molecular clouds may be studied in a variety of nearby galaxies. With ALMA, comprehensive GMC studies will be feasible at least as far as the Virgo cluster. With these data, comparative studies of molecular clouds across galactic disks of all types and between different galaxy disks will be possible. Our results emphasize that interferometric observations combined with the use of a consistent cloud identification and analysis technique will be essential for such forthcoming studies that will compare GMCs in the Local Group galaxies to galaxies in the Virgo cluster.Comment: Accepted for Publication in the Astrophysical Journa

Carbon Nanotubes Band Assignation, Topology, Bloch States and Selection Rules

Various properties of the energy band structures (electronic, phonon, etc.), including systematic band degeneracy, sticking and extremes, following from the full line group symmetry of the single-wall carbon nanotubes are established. The complete set of quantum numbers consists of quasi momenta (angular and linear or helical) and parities with respect to the z-reversal symmetries and, for achiral tubes, the vertical plane. The assignation of the electronic bands is performed, and the generalized Bloch symmetry adapted eigen functions are derived. The most important physical tensors are characterized by the same set of quantum numbers. All this enables application of the presented exhaustive selection rules. The results are discussed by some examples, e.g. allowed interband transitions, conductivity, Raman tensor, etc.Comment: 11 pages, 2 figures, 2 tables; pdf available from: http://www.ff.bg.ac.yu/qmf/qsg_e.ht

Approximations based on density-matrix embedding theory for density-functional theories

Recently a novel approach to find approximate exchange–correlation functionals in density-functional theory was presented (Mordovina et al 2019 J. Chem. Theory Comput. 15 5209), which relies on approximations to the interacting wave function using density-matrix embedding theory (DMET). This approximate interacting wave function is constructed by using a projection determined by an iterative procedure that makes parts of the reduced density matrix of an auxiliary system the same as the approximate interacting density matrix. If only the diagonal of both systems are connected this leads to an approximation of the interacting-to-non-interacting mapping of the Kohn–Sham approach to density-functional theory. Yet other choices are possible and allow to connect DMET with other density-functional theories such as kinetic-energy density functional theory or reduced density-matrix functional theory. In this work we give a detailed review of the basics of the DMET procedure from a density-functional perspective and show how both approaches can be used to supplement each other. We do not present a specific realization of combining density-functional methods with DMET but rather provide common grounds to facilitate future developments that encompass both approaches. We do so explicitly for the case of a one-dimensional lattice system, as this is the simplest setting where we can apply DMET and the one that was originally presented. Among others we highlight how the mappings of density-functional theories can be used to identify uniquely defined auxiliary systems and projections in DMET and how to construct approximations for different density-functional theories using DMET inspired projections. Such alternative approximation strategies become especially important for density-functional theories that are based on non-linearly coupled observables such as kinetic-energy density-functional theory, where the Kohn–Sham fields are no longer obtainable by functional differentiation of an energy expression, or for reduced density-matrix functional theories, where a straightforward Kohn–Sham construction is not feasible

The barocaloric effect: A Spin-off of the Discovery of High-Temperature Superconductivity

Some key results obtained in joint research projects with Alex M\"uller are summarized, concentrating on the invention of the barocaloric effect and its application for cooling as well as on important findings in the field of high-temperature superconductivity resulting from neutron scattering experiments.Comment: 26 pages, 9 figure

Self healing slip pulses along a gel/glass interface

We present an experimental evidence of self-healing shear cracks at a gel/glass interface. This system exhibits two dynamical regimes depending on the driving velocity : steady sliding at high velocity (> Vc = 100-125 \mu m/s), caracterized by a shear-thinning rheology, and periodic stick-slip dynamics at low velocity. In this last regime, slip occurs by propagation of pulses that restick via a ``healing instability'' occuring when the local sliding velocity reaches the macroscopic transition velocity Vc. At driving velocities close below Vc, the system exhibits complex spatio-temporal behavior.Comment: 4 pages, 6 figure