Diluted Random Fields in Mixed Cyanide Crystals

A percolation argument and a dilute compressible random field Ising model are used to present a simple model for mixed cyanide crystals. The model reproduces quantitatively several features of the phase diagrams altough some crude approximations are made. In particular critical thresholds x_c at which ferroelastic first order transitions disappear, are calculated. Moreover, transitions are found to remain first order down to x_c for all mixtures except for bromine, for which the transition becomes continuous. All the results are in full agreement with experimental data.Comment: 8 pages, late

Transferable Pair Potentials for CdS and ZnS Crystals

A set of interatomic pair potentials is developed for CdS and ZnS crystals. We show that a simple energy function, which has been used to describe the properties of CdSe [J. Chem. Phys. 116, 258 (2002)], can be parametrized to accurately describe the lattice and elastic constants, and phonon dispersion relations of bulk CdS and ZnS in the wurtzite and rocksalt crystal structures. The predicted coexistence pressure of the wurtzite and rocksalt structures, as well as the equation of state are in good agreement with experimental observations. These new pair potentials enable the study of a wide range of processes in bulk and nanocrystalline II-VI semiconductor materials

Barriers to enrollment in a randomized controlled trial of hydrocortisone for cardiovascular insufficiency in term and late preterm newborn infants.

ObjectiveTo analyze reasons for low enrollment in a randomized controlled trial (RCT) of the effect of hydrocortisone for cardiovascular insufficiency on survival without neurodevelopmental impairment (NDI) in term/late preterm newborns.Study designThe original study was a multicenter RCT. Eligibility: ⩾34 weeks' gestation, <72 h old, mechanically ventilated, receiving inotrope. Primary outcome was NDI at 2 years; infants with diagnoses at high risk for NDI were excluded. This paper presents an analysis of reasons for low patient enrollment.ResultsTwo hundred and fifty-seven of the 932 otherwise eligible infants received inotropes; however, 207 (81%) had exclusionary diagnoses. Only 12 infants were randomized over 10 months; therefore, the study was terminated. Contributing factors included few eligible infants after exclusions, open-label steroid therapy and a narrow enrollment window.ConclusionDespite an observational study to estimate the population, very few infants were enrolled. Successful RCTs of emergent therapy may require fewer exclusions, a short-term primary outcome, waiver of consent and/or other alternatives

Path integral Monte Carlo simulations of silicates

We investigate the thermal expansion of crystalline SiO$_2$ in the $\beta$-- cristobalite and the $\beta$-quartz structure with path integral Monte Carlo (PIMC) techniques. This simulation method allows to treat low-temperature quantum effects properly. At temperatures below the Debye temperature, thermal properties obtained with PIMC agree better with experimental results than those obtained with classical Monte Carlo methods.Comment: 27 pages, 10 figures, Phys. Rev. B (in press

Pulsar Jets: Implications for Neutron Star Kicks and Initial Spins

We study implications for the apparent alignment of the spin axes, proper-motions, and polarization vectors of the Crab and Vela pulsars. The spin axes are deduced from recent Chandra X-ray Observatory images that reveal jets and nebular structure having definite symmetry axes. The alignments indicate these pulsars were born either in isolation or with negligible velocity contributions from binary motions. We examine the effects of rotation and the conditions under which spin-kick alignment is produced for various models of neutron star kicks. If the kick is generated when the neutron star first forms by asymmetric mass ejection or/and neutrino emission, then the alignment requires that the protoneutron star possesses an original spin with period $P_s$ much less than the kick timescale, thus spin-averaging the kick forces. The kick timescale ranges from 100 ms to 10 s depending on whether the kick is hydrodynamically driven or neutrino-magnetic field driven. For hydrodynamical models, spin-kick alignment further requires the rotation period of an asymmetry pattern at the radius near shock breakout (>100 km) to be much less than ~100 ms; this is difficult to satisfy unless rotation plays a dynamically important role in the core collapse and explosion (P_s\lo 1 ms). Aligned kick and spin vectors are inherent to the slow process of asymmetric electromagnetic radiation from an off-centered magnetic dipole. We reassess the viability of this effect, correcting a factor of 4 error in Harrison and Tademaru's calculation that increases the size of the effect. To produce a kick velocity of order a few hundred km/s requires that the neutron star be born with an initial spin close to 1 ms and that spindown due to r-mode driven gravitational radiation be inefficient compared to standard magnetic braking.Comment: Small changes/additions; final version to be published in ApJ, Vol.549 (March 10, 2001

Phase Decomposition and Chemical Inhomogeneity in Nd2-xCexCuO4

Extensive X-ray and neutron scattering experiments and additional transmission electron microscopy results reveal the partial decomposition of Nd2-xCexCuO4 (NCCO) in a low-oxygen-fugacity environment such as that typically realized during the annealing process required to create a superconducting state. Unlike a typical situation in which a disordered secondary phase results in diffuse powder scattering, a serendipitous match between the in-plane lattice constant of NCCO and the lattice constant of one of the decomposition products, (Nd,Ce)2O3, causes the secondary phase to form an oriented, quasi-two-dimensional epitaxial structure. Consequently, diffraction peaks from the secondary phase appear at rational positions (H,K,0) in the reciprocal space of NCCO. Additionally, because of neodymium paramagnetism, the application of a magnetic field increases the low-temperature intensity observed at these positions via neutron scattering. Such effects may mimic the formation of a structural superlattice or the strengthening of antiferromagnetic order of NCCO, but the intrinsic mechanism may be identified through careful and systematic experimentation. For typical reduction conditions, the (Nd,Ce)2O3 volume fraction is ~1%, and the secondary-phase layers exhibit long-range order parallel to the NCCO CuO2 sheets and are 50-100 angstromsthick. The presence of the secondary phase should also be taken into account in the analysis of other experiments on NCCO, such as transport measurements.Comment: 15 pages, 17 figures, submitted to Phys. Rev.

The Distribution, Excitation and Formation of Cometary Molecules: Methanol, Methyl Cyanide and Ethylene Glycol

We present an interferometric and single dish study of small organic species toward Comets C/1995 O1 (Hale-Bopp) and C/2002 T7 (LINEAR) using the BIMA interferometer at 3 mm and the ARO 12m telescope at 2 mm. For Comet Hale-Bopp, both the single-dish and interferometer observations of CH3OH indicate an excitation temperature of 105+/-5 K and an average production rate ratio Q(CH3OH)/Q(H2O)~1.3% at ~1 AU. Additionally, the aperture synthesis observations of CH3OH suggest a distribution well described by a spherical outflow and no evidence of significant extended emission. Single-dish observations of CH3CN in Comet Hale-Bopp indicate an excitation temperature of 200+/-10 K and a production rate ratio of Q(CH3CN)/Q(H2O)~0.017% at ~1 AU. The non-detection of a previously claimed transition of cometary (CH2OH)2 toward Comet Hale-Bopp with the 12m telescope indicates a compact distribution of emission, D<9'' (<8500 km). For the single-dish observations of Comet T7 LINEAR, we find an excitation temperature of CH3OH of 35+/-5 K and a CH3OH production rate ratio of Q(CH3OH)/Q(H2O)~1.5% at ~0.3 AU. Our data support current chemical models that CH3OH, CH3CN and (CH2OH)2 are parent nuclear species distributed into the coma via direct sublimation off cometary ices from the nucleus with no evidence of significant production in the outer coma.Comment: accepted for publication in Ap

Phonon dispersion and electron-phonon coupling in MgB_2 and AlB_2

We present a first principles investigation of the lattice dynamics and electron-phonon coupling of the superconductor MgB_2 and the isostructural AlB_2 within the framework of density functional perturbation theory using a mixed-basis pseudopotential method. Complete phonon dispersion curves and Eliashberg functions \alpha^2F are calculated for both systems. We also report on Raman measurements, which support the theoretical findings. The calculated generalized density-of-states for MgB_2 is in excellent agreement with recent neutron-scattering experiments. The main differences in the calculated phonon spectra and \alpha^2F are related to high frequency in-plane boron vibrations. As compared to AlB_2, they are strongly softened in MgB_2 and exhibit an exceptionally strong coupling to electronic states at the Fermi energy. The total coupling constants are \lambda_{MgB_2}=0.73 and \lambda_{AlB_2}=0.43. Implications for the superconducting transition temperature are briefly discussed.Comment: 10 pages, 4 figures, to appear in Phys. Rev. Let

Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications

We present a simple implementation of the dynamical mean-field theory approach to the electronic structure of strongly correlated materials. This implementation achieves full self-consistency over the charge density, taking into account correlation-induced changes to the total charge density and effective Kohn-Sham Hamiltonian. A linear muffin-tin orbital basis-set is used, and the charge density is computed from moments of the many body momentum-distribution matrix. The calculation of the total energy is also considered, with a proper treatment of high-frequency tails of the Green's function and self-energy. The method is illustrated on two materials with well-localized 4f electrons, insulating cerium sesquioxide Ce2O3 and the gamma-phase of metallic cerium, using the Hubbard-I approximation to the dynamical mean-field self-energy. The momentum-integrated spectral function and momentum-resolved dispersion of the Hubbard bands are calculated, as well as the volume-dependence of the total energy. We show that full self-consistency over the charge density, taking into account its modification by strong correlations, can be important for the computation of both thermodynamical and spectral properties, particularly in the case of the oxide material.Comment: 20 pages, 6 figures (submitted in The Physical Review B

Electronic structure and the glass transition in pnictide and chalcogenide semiconductor alloys. Part I: The formation of the ppσpp\sigma-network

Semiconductor glasses exhibit many unique optical and electronic anomalies. We have put forth a semi-phenomenological scenario (J. Chem. Phys. 132, 044508 (2010)) in which several of these anomalies arise from deep midgap electronic states residing on high-strain regions intrinsic to the activated transport above the glass transition. Here we demonstrate at the molecular level how this scenario is realized in an important class of semiconductor glasses, namely chalcogen and pnictogen containing alloys. Both the glass itself and the intrinsic electronic midgap states emerge as a result of the formation of a network composed of $\sigma$-bonded atomic $p$-orbitals that are only weakly hybridized. Despite a large number of weak bonds, these $pp\sigma$-networks are stable with respect to competing types of bonding, while exhibiting a high degree of structural degeneracy. The stability is rationalized with the help of a hereby proposed structural model, by which $pp\sigma$-networks are symmetry-broken and distorted versions of a high symmetry structure. The latter structure exhibits exact octahedral coordination and is fully covalently-bonded. The present approach provides a microscopic route to a fully consistent description of the electronic and structural excitations in vitreous semiconductors.Comment: 22 pages, 17 figures, revised version, final version to appear in J. Chem. Phy