Huge impact of compressive strain on phase transition temperatures in epitaxial ferroelectric KxNa1-xNbO3 thin films

We present a study in which ferroelectric phase transition temperatures in epitaxial KxNa1-xNbO3 films are altered systematically by choosing different (110)-oriented rare-earth scandate substrates and by variation of the potassium to sodium ratio. Our results prove the capability to continuously shift the ferroelectric-to-ferroelectric transition from the monoclinic MC to orthorhombic c-phase by about 400 °C via the application of anisotropic compressive strain. The phase transition was investigated in detail by monitoring the temperature dependence of ferroelectric domain patterns using piezoresponse force microscopy and upon analyzing structural changes by means of high resolution X-ray diffraction including X-ray reciprocal space mapping. Moreover, the temperature evolution of the effective piezoelectric coefficient d33,f was determined using double beam laser interferometry, which exhibits a significant dependence on the particular ferroelectric phase. © 2019 Author(s)

Mid-Infrared Imaging and Modelling of the Dust Shell around Post-AGB star HD 187885 (IRAS 19500-1709)

We present 10 and 20 micron images of IRAS 19500-1709 taken with the mid-infrared camera, OSCIR, mounted on the Gemini North Telescope. We use a 2-D dust radiation transport code to fit the spectral energy distribution from UV to sub-mm wavelengths and to simulate the images.Comment: 4 pages, 5 figures. To appear in "Asymmetric Planetary Nebulae III", eds. M.Meixner, J.Kastner, N.Soker & B.Balick. 2004, ASP Conference Serie

Carbon clusters near the crossover to fullerene stability

The thermodynamic stability of structural isomers of $\mathrm{C}_{24}$, $\mathrm{C}_{26}$, $\mathrm{C}_{28}$ and $\mathrm{C}_{32}$, including fullerenes, is studied using density functional and quantum Monte Carlo methods. The energetic ordering of the different isomers depends sensitively on the treatment of electron correlation. Fixed-node diffusion quantum Monte Carlo calculations predict that a $\mathrm{C}_{24}$ isomer is the smallest stable graphitic fragment and that the smallest stable fullerenes are the $\mathrm{C}_{26}$ and $\mathrm{C}_{28}$ clusters with $\mathrm{C}_{2v}$ and $\mathrm{T}_{d}$ symmetry, respectively. These results support proposals that a $\mathrm{C}_{28}$ solid could be synthesized by cluster deposition.Comment: 4 pages, includes 4 figures. For additional graphics, online paper and related information see http://www.tcm.phy.cam.ac.uk/~prck

Ab initio many-body calculations on infinite carbon and boron-nitrogen chains

In this paper we report first-principles calculations on the ground-state electronic structure of two infinite one-dimensional systems: (a) a chain of carbon atoms and (b) a chain of alternating boron and nitrogen atoms. Meanfield results were obtained using the restricted Hartree-Fock approach, while the many-body effects were taken into account by second-order M{\o}ller-Plesset perturbation theory and the coupled-cluster approach. The calculations were performed using 6-31$G^{**}$ basis sets, including the d-type polarization functions. Both at the Hartree-Fock (HF) and the correlated levels we find that the infinite carbon chain exhibits bond alternation with alternating single and triple bonds, while the boron-nitrogen chain exhibits equidistant bonds. In addition, we also performed density-functional-theory-based local density approximation (LDA) calculations on the infinite carbon chain using the same basis set. Our LDA results, in contradiction to our HF and correlated results, predict a very small bond alternation. Based upon our LDA results for the carbon chain, which are in agreement with an earlier LDA calculation calculation [ E.J. Bylaska, J.H. Weare, and R. Kawai, Phys. Rev. B 58, R7488 (1998).], we conclude that the LDA significantly underestimates Peierls distortion. This emphasizes that the inclusion of many-particle effects is very important for the correct description of Peierls distortion in one-dimensional systems.Comment: 3 figures (included). To appear in Phys. Rev.

The Halo and Rings of the Planetary Nebula NGC 40 in the Mid-Infrared

We present imaging and spectroscopy of NGC 40 acquired using the Spitzer Space Telescope (Spitzer), and the Infrared Space observatory (ISO). These are used to investigate the nature of emission from the central nebular shell, from the nebular halo, and from the associated circumnebular rings. It is pointed out that a variety of mechanisms may contribute to the mid-infrared (MIR) fluxes, and there is evidence for a cool dust continuum, strong ionic transitions, and appreciable emission by polycyclic aromatic hydrocarbons (PAHs). Prior observations at shorter wavelengths also indicate the presence of warmer grains, and the possible contribution of H2 transitions. It is suggested that an apparent jet-like structure to the NE of the halo represents one of the many emission spokes that permeate the shell. The spokes are likely to be caused by the percolation of UV photons through a clumpy interior shell, whilst the jet-like feature is enhanced due to locally elevated electron densities; a result of interaction between NGC 40 and the interstellar medium. It is finally noted that the presence of the PAH, 21 microns and 30 microns spectral features testifies to appreciable C/O ratios within the main nebular shell. Such a result is consistent with abundance determinations using collisionally excited lines, but not with those determined using optical recombination linesComment: 13 pages, 8 figures, Accepted for publication in MNRAS. 37 pages in arXi

Fast algorithms for computing sequence distances by exhaustive substring composition

The increasing throughput of sequencing raises growing needs for methods of sequence analysis and comparison on a genomic scale, notably, in connection with phylogenetic tree reconstruction. Such needs are hardly fulfilled by the more traditional measures of sequence similarity and distance, like string edit and gene rearrangement, due to a mixture of epistemological and computational problems. Alternative measures, based on the subword composition of sequences, have emerged in recent years and proved to be both fast and effective in a variety of tested cases. The common denominator of such measures is an underlying information theoretic notion of relative compressibility. Their viability depends critically on computational cost. The present paper describes as a paradigm the extension and efficient implementation of one of the methods in this class. The method is based on the comparison of the frequencies of all subwords in the two input sequences, where frequencies are suitably adjusted to take into account the statistical background

Protomers of Benzocaine: Solvent and Permittivity Dependence

The immediate environment of a molecule can have a profound influence on its properties. Benzocaine, the ethyl ester of para-aminobenzoic acid, which finds an application as a local anesthetic (LA), is found to adopt in its protonated form at least two populations of distinct structures in the gas phase and their relative intensities strongly depend on the properties of the solvent used in the electrospray ionization (ESI) process. Here we combine IR-vibrational spectroscopy with ion mobility-mass spectrometry (IM-MS) to yield gas-phase IR spectra of simultaneously m/z and drift-time resolved species of benzocaine. The results allow for an unambiguous identification of two protomeric species - the N- and O-protonated form. Density functional theory (DFT) calculations link these structures to the most stable solution and gas-phase structures, respectively, with the electric properties of the surrounding medium being the main determinant for the preferred protonation site. The fact that the N-protonated form of benzocaine can be found in the gas phase is owed to kinetic trapping of the solution phase structure during transfer into the experimental setup. These observations confirm earlier studies on similar molecules where N- and O-protonation has been suggested

The circumstellar envelope of the C-rich post-AGB star HD 56126

We present a detailed study of the circumstellar envelope of the post-asymptotic giant branch ``21 micron object'' HD 56126. We build a detailed dust radiative transfer model of the circumstellar envelope in order to derive the dust composition and mass, and the mass-loss history of the star. To model the emission of the dust we use amorphous carbon, hydrogenated amorphous carbon, magnesium sulfide and titanium carbide. We present a detailed parametrisation of the optical properties of hydrogenated amorphous carbon as a function of H/C content. The mid-infrared imaging and spectroscopy is best reproduced by a single dust shell from 1.2 to 2.6 arcsec radius around the central star. This shell originates from a short period during which the mass-loss rate exceeded 10^(-4) M_sun/yr. We find that the strength of the ``21'' micron feature poses a problem for the TiC identification. The low abundance of Ti requires very high absorption cross-sections in the ultraviolet and visible wavelength range to explain the strength of the feature. Other nano-crystalline metal carbides should be considered as well. We find that hydrogenated amorphous carbon in radiative equilibrium with the local radiation field does not reach a high enough temperature to explain the strength of the 3.3-3.4 and 6-9 micron hydrocarbon features relative to the 11-17 micron hydrocarbon features. We propose that the carriers of these hydrocarbon features are not in radiative equilibrium but are transiently heated to high temperature. We find that 2 per cent of the dust mass is required to explain the strength of the ``30'' micron feature, which fits well within the measured atmospheric abundance of Mg and S. This further strengthens the MgS identification of the ``30'' micron feature.Comment: 20 Pages, 10 Figures, accepted for publication in Astronomy and Astrophysic

Beta-Carotene Reduces Body Adiposity of Mice via BCMO1

Evidence from cell culture studies indicates that β-carotene-(BC)-derived apocarotenoid signaling molecules can modulate the activities of nuclear receptors that regulate many aspects of adipocyte physiology. Two BC metabolizing enzymes, the BC-15,15′-oxygenase (Bcmo1) and the BC-9′,10′-oxygenase (Bcdo2) are expressed in adipocytes. Bcmo1 catalyzes the conversion of BC into retinaldehyde and Bcdo2 into β-10′-apocarotenal and β-ionone. Here we analyzed the impact of BC on body adiposity of mice. To genetically dissect the roles of Bcmo1 and Bcdo2 in this process, we used wild-type and Bcmo1-/- mice for this study. In wild-type mice, BC was converted into retinoids. In contrast, Bcmo1-/- mice showed increased expression of Bcdo2 in adipocytes and β-10′-apocarotenol accumulated as the major BC derivative. In wild-type mice, BC significantly reduced body adiposity (by 28%), leptinemia and adipocyte size. Genome wide microarray analysis of inguinal white adipose tissue revealed a generalized decrease of mRNA expression of peroxisome proliferator-activated receptor γ (PPARγ) target genes. Consistently, the expression of this key transcription factor for lipogenesis was significantly reduced both on the mRNA and protein levels. Despite β-10′-apocarotenoid production, this effect of BC was absent in Bcmo1-/- mice, demonstrating that it was dependent on the Bcmo1-mediated production of retinoids. Our study evidences an important role of BC for the control of body adiposity in mice and identifies Bcmo1 as critical molecular player for the regulation of PPARγ activity in adipocyte

The carrier of the "30" micron emission feature in evolved stars. A simple model using magnesium sulfide

We present 2-45 micron spectra of a large sample of carbon-rich evolved stars in order to study the ``30'' micron feature. We find the ``30'' micron feature in sources in a wide range of sources: low mass loss carbon stars, extreme carbon-stars, post-AGB objects and planetary nebulae. We extract the profiles from the sources by using a simple systematic approach to model the continuum. We find large variations in the wavelength and width of the extracted profiles of the ``30'' micron feature. We modelled the whole range of profiles in a simple way by using magnesium sulfide (MgS) dust grains with a MgS grain temperature different from the continuum temperature. The systematic change in peak positions can be explained by cooling of MgS grains as the star evolves off the AGB. In several sources we find that a residual emission excess at ~26 micron can also be fitted using MgS grains but with a different grains shape distribution. The profiles of the ``30'' micron feature in planetary nebulae are narrower than our simple MgS model predicts. We discuss the possible reasons for this difference. We find a sample of warm carbon-stars with very cold MgS grains. We discuss possible causes for this phenomenon. We find no evidence for rapid destruction of MgS during the planetary nebula phase and conclude that the MgS may survive to be incorporated in the ISM.Comment: 31 pages, accepted for publication in Astronomy and Astrophysics. Full resolution version can be obtained by contacting [email protected]