Exotic magnetism in the alkali sesquoxides Rb4O6 and Cs4O6

Among the various alkali oxides the sesquioxides Rb4O6 and Cs4O6 are of special interest. Electronic structure calculations using the local spin-density approximation predicted that Rb4O6 should be a half-metallic ferromagnet, which was later contradicted when an experimental investigation of the temperature dependent magnetization of Rb4O6 showed a low-temperature magnetic transition and differences between zero-field-cooled (ZFC) and field-cooled (FC) measurements. Such behavior is known from spin glasses and frustrated systems. Rb4O6 and Cs4O6 comprise two different types of dioxygen anions, the hyperoxide and the peroxide anions. The nonmagnetic peroxide anions do not contain unpaired electrons while the hyperoxide anions contain unpaired electrons in antibonding pi*-orbitals. High electron localization (narrow bands) suggests that electronic correlations are of major importance in these open shell p-electron systems. Correlations and charge ordering due to the mixed valency render p-electron-based anionogenic magnetic order possible in the sesquioxides. In this work we present an experimental comparison of Rb4O6 and the related Cs4O6. The crystal structures are verified using powder x-ray diffraction. The mixed valency of both compounds is confirmed using Raman spectroscopy, and time-dependent magnetization experiments indicate that both compounds show magnetic frustration, a feature only previously known from d- and f-electron systems

Bond breaking in vibrationally excited methane on transition metal catalysts

The role of vibrational excitation of a single mode in the scattering of methane is studied by wave packet simulations of oriented CH4 and CD4 molecules from a flat surface. All nine internal vibrations are included. In the translational energy range from 32 up to 128 kJ/mol we find that initial vibrational excitations enhance the transfer of translational energy towards vibrational energy and increase the accessibility of the entrance channel for dissociation. Our simulations predict that initial vibrational excitations of the asymmetrical stretch (nu_3) and especially the symmetrical stretch (nu_1) modes will give the highest enhancement of the dissociation probability of methane.Comment: 4 pages REVTeX, 2 figures (eps), to be published in Phys. Rev. B. (See also arXiv:physics.chem-ph/0003031). Journal version at http://publish.aps.org/abstract/PRB/v61/p1565

Structural and Magnetic Properties of Trigonal Iron

First principles calculations of the electronic structure of trigonal iron were performed using density function theory. The results are used to predict lattice spacings, magnetic moments and elastic properties; these are in good agreement with experiment for both the bcc and fcc structures. We find however, that in extracting these quantities great care must be taken in interpreting numerical fits to the calculated total energies. In addition, the results for bulk iron give insight into the properties of thin iron films. Thin films grown on substrates with mismatched lattice constants often have non-cubic symmetry. If they are thicker than a few monolayers their electronic structure is similar to a bulk material with an appropriately distorted geometry, as in our trigonal calculations. We recast our bulk results in terms of an iron film grown on the (111) surface of an fcc substrate, and find the predicted strain energies and moments accurately reflect the trends for iron growth on a variety of substrates.Comment: 11 pages, RevTeX,4 tar'd,compressed, uuencoded Postscript figure

Twisted mass fermions: neutral pion masses from disconnected contributions

Twisted mass fermions allow light quarks to be explored but with the consequence that there are mass splittings, such as between the neutral and charged pion. Using a direct calculation of the connected neutral pion correlator and stochastic methods to evaluate the disconnected correlations, we determine the neutral pion mass. We explore the dependence on lattice spacing and quark mass in quenched QCD. For dynamical QCD, we determine the sign of the splitting which is linked, via chiral PT, to the nature of the phase transition at small quark mass.Comment: 6 pages, poster (hadron spectrum and quark masses) at Lattice 2005,Dublin, July 25-3

Direct simulation of ion beam induced stressing and amorphization of silicon

Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties of the amorphized sample are compared with experimental data and results of other simulation studies. We find the behavior of the irradiated material is related to the rate at which it can relax. Depending upon the ability to deform, we observe either the generation of a high compressive stress and subsequent expansion of the material, or generation of tensile stress and densification. We note that statistical material properties, such as radial distribution functions are not sufficient to differentiate between different densities of amorphous samples. For any reasonable deformation rate, we observe an expansion of the target upon amorphization in agreement with experimental observations. This is in contrast to simulations of quenching which usually result in denser structures relative to crystalline Si. We conclude that although there is substantial agreement between experimental measurements and most simulation results, the amorphous structures being investigated may have fundamental differences; the difference in density can be attributed to local defects within the amorphous network. Finally we show that annealing simulations of our amorphized samples can lead to a reduction of high energy local defects without a large scale rearrangement of the amorphous network. This supports the proposal that defects in amorphous silicon are analogous to those in crystalline silicon.Comment: 13 pages, 12 figure

Envelope structure of deeply embedded young stellar objects in the Serpens Molecular Cloud

Aperture synthesis and single-dish (sub) millimeter molecular lines and continuum observations reveal in great detail the envelope structure of deeply embedded young stellar objects (SMM1, SMM2, SMM3, SMM4) in the densely star-forming Serpens Molecular Cloud. Resolved millimeter continuum emission constrains the density structure to a radial power law with index -2.0 +/- 0.5, and envelope masses of 8.7, 3.0, and 5.3 M_sol for SMM1, SMM3, and SMM4. The core SMM2 does not seem to have a central condensation and may not have formed a star yet. The molecular line observations can be described by the same envelope model, if an additional, small amount of warm (100 K) material is included. This probably corresponds to the inner few hundred AU of the envelope were the temperature is high. In the interferometer beam, the molecular lines reveal the inner regions of the envelopes, as well as interaction of the outflow with the surrounding envelope. Bright HCO+ and HCN emission outlines the cavities, while SiO and SO trace the direct impact of the outflow on ambient gas. Taken together, these observations provide a first comprehensive view of the physical and chemical structure of the envelopes of deeply embedded young stellar objects in a clustered environment on scales between 1000 and 10,000 AU.Comment: 46 pages, incl. 12 postscript figures, uses ApJ latex and psfig macro

Lattice Gauge Theory -- Present Status

Lattice gauge theory is our primary tool for the study of non-perturbative phenomena in hadronic physics. In addition to giving quantitative information on confinement, the approach is yielding first principles calculations of hadronic spectra and matrix elements. After years of confusion, there has been significant recent progress in understanding issues of chiral symmetry on the lattice. (Talk presented at HADRON 93, Como, Italy, June 1993.)Comment: 11 pages, BNL-4946