How chemistry controls electron localization in 3d1 perovskites: A Wannier-function study

In the series of 3d1 t2g perovskites, SrVO3--CaVO3--LaTiO3--YTiO3 the transition-metal d electron becomes increasingly localized and undergoes a Mott transition between CaVO3 and LaTiO3. By defining a low-energy Hubbard Hamiltonian in the basis of Wannier functions for the t2g LDA band and solving it in the single-site DMFT approximation, it was recently shown[1] that simultaneously with the Mott transition there occurs a strong suppression of orbital fluctuations due to splitting of the t2g levels. The present paper reviews and expands this work, in particular in the direction of exposing the underlying chemical mechanisms by means of ab initio LDA Wannier functions generated with the NMTO method. The Wannier functions for the t2g band exhibit covalency between the transition-metal t2g, the large cation-d, and the oxygen-p states; this covalency, which increases along the series, turns out to be responsible not only for the splittings of the t2g levels, but also for non-cubic perturbations of the hopping integrals, both of which are decisive for the Mott transition. We find good agreement with the optical and photoemission spectra, with the crystal-field splittings and orbital polarizations recently measured for the titanates, and with the metallization volume for LaTiO3. The metallization volume for YTiO3 is predicted. Using super-exchange theory, we reproduce the observed magnetic orders in LaTiO3 and YTiO3, but the results are sensitive to detail, in particular for YTiO3 which, without the Jahn-Teller distortion, would be AFM C- or A-type, rather than FM. Finally, we show that it possible to unfold the orthorhombic t2g LDA bandstructure to a pseudocubic zone. In this zone, the lowest band is separated from the two others by a direct gap and has a width, W_I, which is significantly smaller than that, W, of the entire t2g band. The progressive GdFeO3-type distortion favours electron localization by decreasing W, by increasing the splitting of the t2g levels and by decreasing W_I. Our conclusions concerning the roles of GdFeO3-type and JT distortions agree with those of Mochizuki and Imada [2].Comment: Published version, final. For high resolution figures see http://www.fkf.mpg.de/andersen/docs/pub/abstract2004+/pavarini_02.pd

Protocol for a randomized controlled trial examining multilevel prediction of response to behavioral activation and exposure-based therapy for generalized anxiety disorder.

BACKGROUND:Only 40-60% of patients with generalized anxiety disorder experience long-lasting improvement with gold standard psychosocial interventions. Identifying neurobehavioral factors that predict treatment success might provide specific targets for more individualized interventions, fostering more optimal outcomes and bringing us closer to the goal of "personalized medicine." Research suggests that reward and threat processing (approach/avoidance behavior) and cognitive control may be important for understanding anxiety and comorbid depressive disorders and may have relevance to treatment outcomes. This study was designed to determine whether approach-avoidance behaviors and associated neural responses moderate treatment response to exposure-based versus behavioral activation therapy for generalized anxiety disorder. METHODS/DESIGN:We are conducting a randomized controlled trial involving two 10-week group-based interventions: exposure-based therapy or behavioral activation therapy. These interventions focus on specific and unique aspects of threat and reward processing, respectively. Prior to and after treatment, participants are interviewed and undergo behavioral, biomarker, and neuroimaging assessments, with a focus on approach and avoidance processing and decision-making. Primary analyses will use mixed models to examine whether hypothesized approach, avoidance, and conflict arbitration behaviors and associated neural responses at baseline moderate symptom change with treatment, as assessed using the Generalized Anxiety Disorder-7 item scale. Exploratory analyses will examine additional potential treatment moderators and use data reduction and machine learning methods. DISCUSSION:This protocol provides a framework for how studies may be designed to move the field toward neuroscience-informed and personalized psychosocial treatments. The results of this trial will have implications for approach-avoidance processing in generalized anxiety disorder, relationships between levels of analysis (i.e., behavioral, neural), and predictors of behavioral therapy outcome. TRIAL REGISTRATION:The study was retrospectively registered within 21 days of first participant enrollment in accordance with FDAAA 801 with ClinicalTrials.gov, NCT02807480. Registered on June 21, 2016, before results

Detecting individual gravity modes in the Sun: Chimera or reality?

Over the past 15 years, our knowledge of the interior of the Sun has tremendously progressed by the use of helioseismic measurements. However, to go further in our understanding of the solar core, we need to measure gravity (g) modes. Thanks to the high quality of the Doppler-velocity signal measured by GOLF/SoHO, it has been possible to unveil the signature of the asymptotic properties of the solar g modes, thus obtaining a hint of the rotation rate in the core. However, the quest for the detection of individual g modes is not yet over. In this work, we apply the latest theoretical developments to guide our research using GOLF velocity time series. In contrary to what was thought till now, we are maybe starting to identify individual low-frequency g modes...Comment: Highlight of Astronomy (HoA) proceedings of the JD-11, IAU 2009. 2 pages, 1 figur

Particle separation by phase modulated surface acoustic waves

High efficiency isolation of cells or particles from a heterogeneous mixture is a critical processing step in lab-on-a-chip devices. Acoustic techniques offer contactless and label-free manipulation, preserve viability of biological cells, and provide versatility as the applied electrical signal can be adapted to various scenarios. Conventional acoustic separation methods use time-of-flight and achieve separation up to distances of quarter wavelength with limited separation power due to slow gradients in the force. The method proposed here allows separation by half of the wavelength and can be extended by repeating the modulation pattern and can ensure maximum force acting on the particles. In this work, we propose an optimised phase modulation scheme for particle separation in a surface acoustic wave microfluidic device. An expression for the acoustic radiation force arising from the interaction between acoustic waves in the fluid was derived. We demonstrated, for the first time, that the expression of the acoustic radiation force differs in surface acoustic wave and bulk devices, due to the presence of a geometric scaling factor. Two phase modulation schemes are investigated theoretically and experimentally. Theoretical findings were experimentally validated for different mixtures of polystyrene particles confirming that the method offers high selectivity. A Monte-Carlo simulation enabled us to assess performance in real situations, including the effects of particle size variation and non-uniform acoustic field on sorting efficiency and purity, validating the ability to separate particles with high purity and high resolution

Optical Spectroscopy of Galactic Cirrus Clouds: Extended Red Emission in the Diffuse Interstellar Medium

We present initial results from the first optical spectroscopic survey of high latitude Galactic cirrus clouds. The observed shape of the cirrus spectrum does not agree with that of scattered ambient Galactic starlight. This mismatch can be explained by the presence of Extended Red Emission (ERE) in the diffuse interstellar medium, as found in many other astronomical objects, probably caused by photoluminescence of hydrocarbons. The integrated ERE intensity, I_ERE \approx 1.2 x 10^{-5} erg s^{-1} cm^{-2} sr^{-1}, is roughly a third of the scattered light intensity, consistent with recent color measurements of diffuse Galactic light. The peak of the cirrus ERE (lambda_{0} \sim 6000 AA) is shifted towards short (bluer) wavelengths compared to the ERE in sources excited by intense ultraviolet radiation, such as HII regions (lambda_{0} sim 8000 AA); such a trend is seen in laboratory experiments on hydrogenated amorphous carbon films.Comment: 7 pages, 2 figures. Accepted for publication in ApJ Letter

Nonthermal Emission from a Supernova Remnant in a Molecular Cloud

In evolved supernova remnants (SNRs) interacting with molecular clouds, such as IC 443, W44, and 3C391, a highly inhomogeneous structure consisting of a forward shock of moderate Mach number, a cooling layer, a dense radiative shell and an interior region filled with hot tenuous plasma is expected. We present a kinetic model of nonthermal electron injection, acceleration and propagation in that environment and find that these SNRs are efficient electron accelerators and sources of hard X- and gamma-ray emission. The energy spectrum of the nonthermal electrons is shaped by the joint action of first and second order Fermi acceleration in a turbulent plasma with substantial Coulomb losses. Bremsstrahlung, synchrotron, and inverse Compton radiation of the nonthermal electrons produce multiwavelength photon spectra in quantitative agreement with the radio and the hard emission observed by ASCA and EGRET from IC 443. We distinguish interclump shock wave emission from molecular clump shock wave emission accounting for a complex structure of molecular cloud. Spatially resolved X- and gamma- ray spectra from the supernova remnants IC 443, W44, and 3C391 as might be observed with BeppoSAX, Chandra XRO, XMM, INTEGRAL and GLAST would distinguish the contribution of the energetic lepton component to the gamma-rays observed by EGRET.Comment: 14 pages, 4 figure, Astrophysical Journal, v.538, 2000 (in press

Analytical model of brittle destruction based on hypothesis of scale similarity

The size distribution of dust particles in nuclear fusion devices is close to the power function. A function of this kind can be the result of brittle destruction. From the similarity assumption it follows that the size distribution obeys the power law with the exponent between -4 and -1. The model of destruction has much in common with the fractal theory. The power exponent can be expressed in terms of the fractal dimension. Reasonable assumptions on the shape of fragments concretize the power exponent, and vice versa possible destruction laws can be inferred on the basis of measured size distributions.Comment: 10 pages, 3 figure

The Mid-Infrared Colors of the ISM and Extended Sources at the Galactic Center

A mid-infrared (3.6-8 um) survey of the Galactic Center has been carried out with the IRAC instrument on the Spitzer Space Telescope. This survey covers the central 2x1.4 degree (~280x200 pc) of the Galaxy. At 3.6 and 4.5 um the emission is dominated by stellar sources, the fainter ones merging into an unresolved background. At 5.8 and 8 um the stellar sources are fainter, and large-scale diffuse emission from the ISM of the Galaxy's central molecular zone becomes prominent. The survey reveals that the 8 to 5.8 um color of the ISM emission is highly uniform across the surveyed region. This uniform color is consistent with a flat extinction law and emission from polycyclic aromatic hydrocarbons (PAHs). Models indicate that this broadband color should not be expected to change if the incident radiation field heating the dust and PAHs is <10^4 times that of the solar neighborhood. The few regions with unusually red emission are areas where the PAHs are underabundant and the radiation field is locally strong enough to heat large dust grains to produce significant 8 um emission. These red regions include compact H II regions, Sgr B1, and wider regions around the Arches and Quintuplet Clusters. In these regions the radiation field is >10^4 times that of the solar neighborhood. Other regions of very red emission indicate cases where thick dust clouds obscure deeply embedded objects or very early stages of star formation.Comment: 37 pages, 15 Postscript figures (low resolution). Accepted for publication in the Ap

Molecular Hydrogen and Global Star Formation Relations in Galaxies

(ABRIDGED) We use hydrodynamical simulations of disk galaxies to study relations between star formation and properties of the molecular interstellar medium (ISM). We implement a model for the ISM that includes low-temperature (T<10^4K) cooling, directly ties the star formation rate to the molecular gas density, and accounts for the destruction of H2 by an interstellar radiation field from young stars. We demonstrate that the ISM and star formation model simultaneously produces a spatially-resolved molecular-gas surface density Schmidt-Kennicutt relation of the form Sigma_SFR \propto Sigma_Hmol^n_mol with n_mol~1.4 independent of galaxy mass, and a total gas surface density -- star formation rate relation Sigma_SFR \propto Sigma_gas^n_tot with a power-law index that steepens from n_tot~2 for large galaxies to n_tot>~4 for small dwarf galaxies. We show that deviations from the disk-averaged Sigma_SFR \propto Sigma_gas^1.4 correlation determined by Kennicutt (1998) owe primarily to spatial trends in the molecular fraction f_H2 and may explain observed deviations from the global Schmidt-Kennicutt relation.Comment: Version accepted by ApJ, high-res version available at http://kicp.uchicago.edu/~brant/astro-ph/molecular_ism/rk2007.pd

Carbon Nitrogen, and Oxygen Galactic Gradients: A Solution to the Carbon Enrichment Problem

Eleven models of Galactic chemical evolution, differing in the carbon, nitrogen,and oxygen yields adopted, have been computed to reproduce the Galactic O/H values obtained from H II regions. All the models fit the oxygen gradient, but only two models fit also the carbon gradient, those based on carbon yields that increase with metallicity due to stellar winds in massive stars (MS) and decrease with metallicity due to stellar winds in low and intermediate mass stars (LIMS). The successful models also fit the C/O versus O/H evolution history of the solar vicinity obtained from stellar observations. We also compare the present day N/H gradient and the N/O versus O/H and the C/Fe, N/Fe, O/Fe versus Fe/H evolution histories of the solar vicinity predicted by our two best models with those derived from H II regions and from stellar observations. While our two best models fit the C/H and O/H gradients as well as the C/O versus O/H history, only Model 1 fits well the N/H gradient and the N/O values for metal poor stars but fails to fit the N/H values for metal rich stars. Therefore we conclude that our two best models solve the C enrichment problem, but that further work needs to be done on the N enrichment problem. By adding the C and O production since the Sun was formed predicted by Models 1 and 2 to the observed solar values we find an excellent agreement with the O/H and C/H values of the solar vicinity derived from H II regions O and C recombination lines. One of the most important results of this paper is that the fraction of carbon due to MS and LIMS in the interstellar medium is strongly dependent on time and on the galactocentric distance; at present about half of the carbon in the interstellar medium of the solar vicinity has been produced by MS and half by LIMS.Comment: 34 pages, 6 tables, 7 figures. Accepted for publication in Ap