Electronic Structure and Valence Band Spectra of Bi4Ti3O12

The x-ray photoelectron valence band spectrum and x-ray emission valence-band spectra (Ti K _beta_5, Ti L_alpha, O K_alpha) of Bi4Ti3O12 are presented (analyzed in the common energy scale) and interpreted on the basis of a band-structure calculation for an idealized I4/mmm structure of this material.Comment: 6 pages + 7 PostScript figures, RevTex3.0, to be published in Phys.Rev.B52 (Oct.95). Figures also available via anonymous ftp at ftp://ftp.physik.uni-osnabrueck.de/pub/apostnik/BiTiO

High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability

We screen a large chemical space of perovskite alloys for systems with optimal properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric performance. We start from alloy end points previously identified in a high-throughput computational search. An interpolation scheme is used to estimate the relative energies between different perovskite distortions for alloy compositions with a minimum of computational effort. Suggested alloys are further screened for thermodynamic stability. The screening identifies alloy systems already known to host an MPB and suggests a few others that may be promising candidates for future experiments. Our method of investigation may be extended to other perovskite systems, e.g., (oxy-)nitrides, and provides a useful methodology for any application of high-throughput screening of isovalent alloy systems

Chemistry of layered d-metal pnictide oxides and their potential as candidates for new superconductors

Layered d-metal pnictide oxides are a unique class of compounds which consists of characteristic d-metal pnictide layers and metal oxide layers. More than 100 of these layered compounds, including the recently discovered Fe-based superconducting pnictide oxides, can be classified into 9 structure types. These structure types and the chemical and physical properties of the characteristic d-metal pnictide layers and metal oxide layers of the layered d-metal pnictide oxides are reviewed and discussed. Furthermore, possible approaches to design new superconductors based on these layered d-metal pnictide oxides are proposed.Comment: 29 pages including 6 tables and 2 figure

Room-temperature multiferroic behavior in layer-structured Aurivillius phase ceramics

Multiferroics that simultaneously exhibit ferroelectricity and ferromagnetism have recently attracted great attention due to their potential application in next generation electronic devices. However, only a few single-phase multiferroic materials exhibit ferroelectric and ferromagnetic orders at room temperature. Recently, some bismuth layer-structured Aurivillius compounds were reported as multiferroics at room temperature, but the origin of their magnetic property is still under debate because the net magnetization may originate from the presence of secondary phases that are not easily detected by laboratory XRD diffractometers. Here, textured Aurivillius phase Bi5.25La0.75FeCoTi3O18 ceramics were prepared by Spark Plasma Sintering. The ferromagnetic character of the ceramics was indicated by the magnetic field-induced reversible intensity changes of a certain set of crystalline planes belonging to the Aurivillius phase, as measured by in situ neutron diffraction under the applied magnetic field. The first principles calculations indicate that the ferromagnetism originates from double exchange interactions Fe3þ–O–Fe3þ, Co3þ–O–Co3þ, and Fe3þ–O–Co3þ in the ferro-toroidal main phase. The magnetic-controlled ferroelectric domain switching was observed by piezoelectric force microscopy at room temperature. The prepared Aurivillius phase ceramics, with Co/Fe contributing to magnetization and polarization at the same time, can be considered an intrinsic room-temperature multiferroic

A scintigraphy study of budesonide/glycopyrrolate/formoterol fumarate metered dose inhaler in patients with moderate-to-very severe chronic obstructive pulmonary disease

Background Triple therapy with inhaled corticosteroids/long-acting muscarinic antagonists/long-acting β2-agonists (ICS/LAMA/LABA) is recommended for patients with chronic obstructive pulmonary disease (COPD) with continued symptoms or exacerbations, despite treatment with LAMA/LABA or ICS/LABA. The pulmonary, extrathoracic, and regional lung deposition patterns of a radiolabeled ICS/LAMA/LABA triple fixed-dose combination budesonide/glycopyrrolate/formoterol fumarate (BGF 320/18/9.6 μg), delivered via a single Aerosphere metered dose inhaler (MDI) were previously assessed in healthy volunteers and showed good deposition to the central and peripheral airways (whole lung deposition: 37.7%). Here, we report the findings assessing BGF in patients with moderate-to-very severe COPD. Methods This phase I, single-dose, open-label gamma scintigraphy imaging study (NCT03906045) was conducted in patients with moderate-to-very severe COPD. Patients received two actuations of BGF MDI (160/9/4.8 μg per actuation) radiolabeled with technetium‑99‑pertechnetate, not exceeding 5 MBq per actuation. Immediately following each inhalation, patients performed a breath-hold of up to 10 s, then exhaled into an exhalation filter. Gamma scintigraphy imaging of the anterior and posterior views of the lungs and stomach, and a lateral head and neck view, were performed immediately after exhalation. The primary objective of the study was to assess the pulmonary deposition of BGF. Secondary objectives assessed the deposited dose of radiolabeled BGF in the oropharyngeal and stomach regions, on the actuator, and on the exhalation filter in addition to regional airway deposition patterns in the lungs. Results The mean BGF emitted dose deposited in the lungs was 32.1% (standard deviation [SD] 15.6) in patients with moderate-to-very severe COPD, 35.2% (SD 12.8) in patients with moderate COPD, and 28.7% (SD 18.4) in patients with severe/very severe COPD. Overall, the mean normalized outer/inner ratio was 0.55 (SD 0.19), while the standardized central/peripheral ratio was 2.21 (SD 1.64). Conclusions Radiolabeled BGF 320/18/9.6 μg was efficiently delivered and deposited throughout the entire lung, including large and small airways, in patients with moderate-to-very severe COPD, with similar deposition in patients with moderate COPD and patients with severe/very severe COPD

Electronic structure and ferroelectricity in SrBi2Ta2O9

The electronic structure of SrBi2Ta2O9 is investigated from first-principles, within the local density approximation, using the full-potential linearized augmented plane wave (LAPW) method. The results show that, besides the large Ta(5d)-O(2p) hybridization which is a common feature of the ferroelectric perovskites, there is an important hybridization between bismuth and oxygen states. The underlying static potential for the ferroelectric distortion and the primary source for ferroelectricity is investigated by a lattice-dynamics study using the Frozen Phonon approach.Comment: 17 pages, 7 figures. Phys. Rev. B, in pres

High Temperature Emissivity, Reflectivity, and X-ray absorption of BiFeO3

We report on the lattice evolution of BiFeO3 as function of temperature using far infrared emissivity, reflectivity, and X-ray absorption local structure. A power law fit to the lowest frequency soft phonon in the magnetic ordered phase yields an exponent {\beta}=0.25 as for a tricritical point. At about 200 K below TN~640 K it ceases softening as consequence of BiFeO3 metastability. We identified this temperature as corresponding to a crossover transition to an order-disorder regime. Above ~700 K strong band overlapping, merging, and smearing of modes are consequence of thermal fluctuations and chemical disorder. Vibrational modes show band splits in the ferroelectric phase as emerging from triple degenerated species as from a paraelectric cubic phase above TC~1090 K. Temperature dependent X-ray absorption near edge structure (XANES) at the Fe K-edge shows that lower temperature Fe3+ turns into Fe2+. While this matches the FeO w\"ustite XANES profile, the Bi LIII-edge downshift suggests a high temperature very complex bond configuration at the distorted A perovskite site. Overall, our local structural measurements reveal high temperature defect-induced irreversible lattice changes, below, and above the ferroelectric transition, in an environment lacking of long-range coherence. We did not find an insulator to metal transition prior to melting.Comment: Accepted for publicatio

A new Muricea species (Cnidaria, Anthozoa, Octocorallia) from the eastern tropical Pacific

The genus Muricea is considered abundant and widely distributed along the eastern Pacific. Its occurrence in shallow waters has been recognised; however species from deeper than 30 m have been rarely recorded. During the 2005 R/V Urracá expedition along the north and central Pacific coast of Costa Rica several octocoral specimens were collected by bottom trawling from 30 to 150 m yielding new species and new records. Herein we describe a new species of Muricea from deeper than 30 m. The morphological characters of the species were analysed and illustrated by optic and scanning electron microscopy. Muricea subtilis sp. n. can be distinguished from the other species in the genus by its thin spiny branches, non-imbricate calyces, white colony and sclerites, and the size and composition of sclerites. Comparative character tables are provided for the closest Muricea species-group. This new species increases the number in the genus to 26, and contributes to the knowledge on the diversity and distribution of mesophotic soft corals in the eastern Pacific.Universidad de Costa Rica/[808-B5172]/UCR/Costa RicaSmithsonian Tropical Research Institute/[]/STRI/PanamáUCR::Vicerrectoría de Investigación::Unidades de Investigación::Ciencias Básicas::Centro de Investigación en Ciencias del Mar y Limnología (CIMAR)UCR::Vicerrectoría de Docencia::Ciencias Básicas::Facultad de Ciencias::Escuela de Biologí