Phase diagram of Pb(Zr,Ti)O3 solid solutions from first principles

A first-principles-derived scheme, that incorporates ferroelectric and antiferrodistortive degrees of freedom, is developed to study finite-temperature properties of PbZr1-xTixO3 solid solutions near its morphotropic phase boundary. The use of this numerical technique (i) resolves controversies about the monoclinic ground-state for some Ti compositions, (ii) leads to the discovery of an overlooked phase, and (iii) yields three multiphase points, that are each associated with four phases. Additional neutron diffraction measurements strongly support some of these predictions.Comment: 10 pages, 2 figure

Assessing the conversion of electronic medical record data into antibiotic stewardship indicators.

BACKGROUND Measuring the appropriateness of antibiotic use is crucial for antibiotic stewardship (ABS) programmes to identify targets for interventions. OBJECTIVES To assess the technical feasibility of converting electronic medical record (EMR) data into ABS indicators. METHODS In this observational feasibility study covering a period of 2 years, the EMRs of patients hospitalized at a large non-university hospital network and receiving at least one dose of a systemic antibiotic were included. ABS indicators measuring steps in the process of antibiotic prescription proposed by the literature were collected and rephrased or defined more specifically to be calculable if needed. Algorithms were programmed in R to convert EMR data into ABS indicators. The indicators were visualized in an interactive dashboard and the plausibility of each output value was assessed. RESULTS In total, data from 25 337 hospitalizations from 20 723 individual patients were analysed and visualized in an interactive dashboard. Algorithms could be programmed to compute 89% (25/28) of all pre-selected indicators assessing treatment decisions automatically out of EMR data, with good data quality for 46% (13/28) of these indicators. According to the data quality observed, the most important issues were (i) missing or meaningless information on indication (e.g. 'mild infection') and (ii) data processing issues such as insufficiently categorized metadata. CONCLUSIONS The calculation of indicators assessing treatment decisions from EMRs was feasible. However, better data structure and processing within EMR systems are crucial for improving the validity of the results

Domain Wall Spin Dynamics in Kagome Antiferromagnets

We report magnetization and neutron scattering measurements down to 60 mK on a new family of Fe based kagome antiferromagnets, in which a strong local spin anisotropy combined with a low exchange path network connectivity lead to domain walls intersecting the kagome planes through strings of free spins. These produce unfamiliar slow spin dynamics in the ordered phase, evolving from exchange-released spin-flips towards a cooperative behavior on decreasing the temperature, probably due to the onset of long-range dipolar interaction. A domain structure of independent magnetic grains is obtained that could be generic to other frustrated magnets.Comment: 5 pages, 4 figure

Magnetically ordered and kagome quantum spin liquid states in the Zn-doped claringbullite series

Neutron scattering measurements have been performed on deuterated powder samples of claringbullite and Zn-doped claringbullite (Zn$_x$Cu$_{4-x}$(OD)$_{6}$FCl). At low temperatures, claringbullite Cu$_4$(OD)$_{6}$FCl forms a distorted pyrochlore lattice with long-range magnetic order and spin-wave-like magnetic excitations. Partial Zn doping leads to the nominal ZnCu$_3$(OD)$_{6}$FCl compound, a geometrically frustrated spin-1/2 kagome antiferromagnet that shows no transition to magnetic order down to 1.5 K. The magnetic excitations form a gapless continuum, a signature of fractional excitations in a quantum spin liquid.Comment: 8 pages, 5 figures, Supplemental Materia

Transport and magnetic properties of GdBaCo_{2}O_{5+x} single crystals: A cobalt oxide with square-lattice CoO_2 planes over a wide range of electron and hole doping

Single crystals of the layered perovskite GdBaCo_{2}O_{5+x} (GBCO) have been grown by the floating-zone method, and their transport, magnetic, and structural properties have been studied in detail over a wide range of oxygen contents. The obtained data are used to establish a rich phase diagram centered at the "parent'' compound GdBaCo_{2}O_{5.5} -- an insulator with Co ions in the 3+ state. An attractive feature of GBCO is that it allows a precise and continuous doping of CoO_{2} planes with either electrons or holes, spanning a wide range from the charge-ordered insulator at 50% electron doping (x=0) to the undoped band insulator (x=0.5), and further towards the heavily hole-doped metallic state. This continuous doping is clearly manifested in the behavior of thermoelectric power which exhibits a spectacular divergence with approaching x=0.5, where it reaches large absolute values and abruptly changes its sign. At low temperatures, the homogeneous distribution of doped carriers in GBCO becomes unstable, and both the magnetic and transport properties point to an intriguing nanoscopic phase separation. We also find that throughout the composition range the magnetic behavior in GBCO is governed by a delicate balance between ferromagnetic (FM) and antiferromagnetic (AF) interactions, which can be easily affected by temperature, doping, or magnetic field, bringing about FM-AF transitions and a giant magnetoresistance (MR) phenomenon. An exceptionally strong uniaxial anisotropy of the Co spins, which dramatically simplifies the possible spin arrangements, together with the possibility of continuous ambipolar doping turn GBCO into a model system for studying the competing magnetic interactions, nanoscopic phase separation and accompanying magnetoresistance phenomena.Comment: 31 pages, 32 figures, submitted to Phys. Rev.

Charge and Orbital Ordering and Spin State Transition Driven by Structural Distortion in YBaCo_2O_5

We have investigated electronic structures of antiferromagnetic YBaCo_2O_5 using the local spin-density approximation (LSDA) + U method. The charge and orbital ordered insulating ground state is correctly obtained with the strong on-site Coulomb interaction. Co^{2+} and Co^{3+} ions are found to be in the high spin (HS) and intermediate spin (IS) state, respectively. It is considered that the tetragonal to orthorhombic structural transition is responsible for the ordering phenomena and the spin states of Co ions. The large contribution of the orbital moment to the total magnetic moment indicates that the spin-orbit coupling is also important in YBaCo_2O_5.Comment: 4 pages including 4 figures, Submitted to Phys. Rev. Let

Adaptive modulation in Ni2Mn1.4In0.6 magnetic shape memory Heusler alloy

The origin of incommensurate structural modulation in Ni-Mn based Heusler type magnetic shape memory alloys (MSMAs) is still an unresolved issue inspite of intense focus on this due to its role in the magnetic field induced ultra-high strains. In the archetypal MSMA Ni2MnGa, the observation of non-uniform displacement of atoms from their mean positions in the modulated martensite phase, premartensite phase and charge density wave as well as the presence of phason broadening of satellite peaks have been taken in support of the electronic instability model linked with a soft acoustic phonon. We present here results of a combined high resolution synchrotron x-ray powder diffraction (SXRPD) and neutron powder diffraction (NPD) study on Ni2Mn1.4In0.6 using (3+1)D superspace group approach, which reveal not only uniform atomic displacements in the modulated structure of the martensite phase with physically acceptable ordered magnetic moments in the antiferromagnetic phase at low temperatures but also the absence of any premartensite phase and phason broadening of the satellite peaks. Our HRTEM studies and first principles calculations of the ground state also support uniform atomic displacements predicted by powder diffraction studies. All these observations suggest that the structural modulation in the martensite phase of Ni2Mn1.4In0.6 MSMA can be explained in terms of the adaptive phase model. The present study underlines the importance of superspace group analysis using complimentary SXRPD and NPD in understanding the physics of the origin of modulation as well as the magnetic and the modulated ground states of the Heusler type MSMAs. Our work also highlights the fact that the mechanism responsible for the origin of modulated structure in different Ni-Mn based MSMAs may not be universal and it must be investigated thoroughly in different alloy compositions

Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

The crystal structures of three polymorphs of Rb3ScF6 have been determined through a combination of synchrotron, laboratory X-ray, and neutron powder diffraction, electron diffraction, and multinuclear high-field solid-state NMR studies. The room temperature (RT; α) and medium-temperature (β) structures are tetragonal, with space groups I41/a (Z = 80) and I4/m (Z = 10) and lattice parameters a = 20.2561(4) Å, c = 36.5160(0) Å and a = 14.4093(2) Å, c = 9.2015(1) Å at RT and 187 °C, respectively. The high-temperature (γ) structure is cubic space group Fm3¯ m (Z = 4) with a = 9.1944(1) Å at 250 °C. The temperatures of the phase transitions were measured at 141 and 201 °C. The three α, β, and γRb3ScF6 phases are isostructural with the α, β, and δforms of the potassium cryolite. Detailed structural characterizations were performed by density functional theory as well as NMR. In the case of the β polymorph, the dynamic rotations of the ScF6 octahedra of both Sc crystallographic sites have been detailed. © 2021 American Chemical Society.For DFT calculations, we thank the “Centre de Calcul Scientifique en region Centre” (Orléans, France). We acknowledge the Interface, Confinement, Materials and Nanostructures (Orléans, France) for access to their transmission electron microscope. Financial support from the IR-RMN-THC Fr3050 CNRS for conducting the research is gratefully acknowledged. This study was also financially supported by VEGA-2/0060/18 and ITMS project (code 313021T081, Research & Innovation Operational Programme funded by the ERDF). We thank also Dr. F. Vivet, Dr. F. Fayon, and Dr. D. Massiot for useful discussions

Crystal growth and superconductivity of FeSe_x

Single crystals FeSe_x have been grown in evacuated sealed quartz tube using a NaCl/KCl flux. The products include two crystal structures of tetragon and hexagon. The electronic transport and magnetic properties measurements of FeSe_x single crystal exhibits a superconducting transition at about 10K.Comment: 9 pages, 4 Figure