Epitaxial Thin Films of the Giant-Dielectric-Constant Material CaCu_3Ti_4O_{12} Grown by Pulsed-laser Deposition

Pulsed-laser deposition has been used to grow epitaxial thin films of the giant-dielectric-constant material CaCu_3Ti_4O_{12} on LaAlO_3 and SrTiO_3 substrates with or without various conducting buffer layers. The latter include YBa_2Cu_3O_7, La_{1.85}Sr_{0.15}CuO_{4+\delta} and LaNiO_3. Above 100K - 150K the thin films have a temperature independent dielectric constant as do single crystals. The value of the dielectric constant is of the order of 1500 over a wide temperature region, potentially making it a good candidate for many applications. The frequency dependence of its dielectric properties below 100K - 150K indicates an activated relaxation process.Comment: 11 pages, 4 figure

Study of the volume and spin collapse in orthoferrite LuFeO_3 using LDA+U

Rare earth (R) orthoferrites RFeO_3 exhibit large volume transitions associated with a spin collapse. We present here ab initio calculations on LuFeO_3. We show that taking into account the strong correlation among the Fe-3d electrons is necessary. Indeed, with the LDA+U method in the Projector Augmented Wave (PAW), we are able to describe the isostructural phase transition at 50 GPa, as well as a volume discontinuity of 6.0% at the transition and the considerable reduction of the magnetic moment on the Fe ions. We further investigate the effect of the variation of U and J and find a linear dependence of the transition pressure on these parameters. We give an interpretation for the non-intuitive effect of J. This emphasizes the need for a correct determination of these parameters especially when the LDA+U is applied to systems (e.g in geophysical investigations) where the transition pressure is a priori unknown

Jahn-Teller Distortions, Cation Ordering and Octahedral Tilting in Perovskites

In transition metal oxides, preferential occupation of specific d orbitals on the transition metal ion can lead to the development of a long-range ordered pattern of occupied orbitals. This phenomenon, referred to as orbital ordering, is usually observed indirectly from the cooperative Jahn-Teller distortions (CJTDs) that result as a consequence of the orbital ordering. This paper examines the interplay between orbital ordering, octahedral tilting and cation ordering in perovskites. Both ternary AMX3 perovskites containing an active Jahn-Teller (J-T) ion on the octahedral site and quaternary A2MM\u27X6 perovskites containing a J-T ion on one-half of the octahedral sites have been examined. In AMX3 perovskites, the tendency is for the occupied 3d3x2-r2 and 3d3z2-r2 orbitals to order in the ac plane, as exemplified by the crystal structures of LaMnO3 and KCuF3. This arrangement maintains a favorable coordination environment for the anion sites. In AMX3 perovskites, octahedral tilting tends to enhance the magnitude of the J-T distortions. In A2MM\u27X6 perovskites, the tendency is for the occupied 3d3z2-r2 orbitals to align parallel to the c axis. This pattern maintains a favorable coordination environment about the symmetric M\u27-cation site. The orbital ordering found in rock-salt ordered A2MM\u27X6 perovskites is compatible with octahedral rotations about the c axis (Glazer tilt system a0a0c-) but appears to be incompatible with GdFeO3-type octahedral tilting (tilt system a-b+a-)

Prediction of the Crystal Structures of Perovskites Using the Software Program SPuDS

The software program SPuDS has been developed to predict the crystal structures of perovskites, including those distorted by tilting of the octahedra. The user inputs the composition and SPuDS calculates the optimal structure in ten different Glazer tilt systems. This is performed by distorting the structure to minimize the global instability index, while maintaining rigid octahedra. The location of the A-site cation is chosen so as to maximize the symmetry of its coordination environment. In its current form SPuDS can handle up to four different A-site cations in the same structure, but only one octahedral ion. Structures predicted by SPuDS are compared with a number of previously determined structures to illustrate the accuracy of this approach. SPuDS is also used to examine the prospects for synthesizing new compounds in tilt systems with multiple A-site coordination geometries (a+a+a+, a0b+b+, a0b-c+)

Three-dimensional elastic deformation of functionally graded isotropic plates under point loading

Acknowledgement Financial support of this research by The Royal Society (UK) under grant number JP090633 is gratefully acknowledged.Peer reviewedPostprin

Assays for aspartate and ornithine transcarbamylase by means of the pH-stat

Assays for aspartate and ornithine transcarbamylase by means of the pH-sta

Implementation of a Standardized Handoff System for a General Surgery Residency Program

Introduction: The I-PASS Handoff Bundle is an evidence based standardized set of educational materials designed to decrease handoff failures in patient care. Two of every three sentinel events , the most serious events reported to the Joint Commission, are due to failures of communication, including miscommunication during patient care handoffs. Implementation of the I-PASS method results in decreased medical errors and preventable adverse events There are few studies that evaluate this validated method in the context of a General Surgery resident program We aim to implement the I-PASS system into the transition of care process for General Surgery residents at our institution, and to analyze of the quality of the handoff process before and after the implementation.https://jdc.jefferson.edu/patientsafetyposters/1047/thumbnail.jp

Structure Prediction of Ordered and Disordered Multiple Octahedral Cation Perovskites using SPuDS

The software package SPuDS has previously been shown to accurately predict crystal structures of AMX3 and A1 - xA\u27xMX3 perovskites that have undergone octahedral tilting distortions. This paper describes the extension of this technique and its accuracy for A2MM\u27X6 ordered double perovskites with the aristotype Fm3̄m cubic structure, as well as those that have undergone octahedral tilting distortions. A survey of the literature shows that roughly 70% of all ordered double perovskites undergo octahedral tilting distortions. Of the 11 distinct types of octahedral tilting that can occur in ordered perovskites, five tilt systems account for ~97% of the reported structures. SPuDS can calculate structures for the five dominant tilt systems, Fm3̄m (a0a0a0), I4/m (a0a0c-), R3̄ (a-a-a-), I2/m (a0b-b-) and P21/n (a-a-b+), as well as two additional tilt systems, Pn3̄ (a+a+a+) and P4/mnc (a0a0c+). Comparison with reported crystal structures shows that SPuDS is quite accurate at predicting distortions driven by octahedral tilting. The favored modes of octahedral tilting in ordered double perovskites are compared and contrasted with those in AMX3 perovskites. Unit-cell pseudosymmetry in Sr- and Ca-containing double perovskites is also examined. Experimentally, Sr2MM\u27O6 compounds show a much stronger tendency toward pseudosymmetry than do Ca2MM\u27O6 compounds with similar tolerance factors

Octahedral Tilt Instability of ReO_3-type Crystals

The octahedron tilt transitions of ABX_3 perovskite-structure materials lead to an anti-polar (or antiferroelectric) arrangement of dipoles, with the low temperature structure having six sublattices polarized along various crystallographic directions. It is shown that an important mechanism driving the transition is long range dipole-dipole forces acting on both displacive and induced parts of the anion dipole. This acts in concert with short range repulsion, allowing a gain of electrostatic (Madelung) energy, both dipole-dipole and charge-charge, because the unit cell shrinks when the hard ionic spheres of the rigid octahedron tilt out of linear alignment.Comment: 4 page with 3 figures included; new version updates references and clarifies the argument