cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1510635
title: Characterization of local symmetry breaking in superconducting La2-xBaxCuO4 & La2-xSrxCuO4

description: The mechanism of high temperature superconductivity (HTSC) remains unresolved. Of particular interest is the origin of the mysterious pseudogap (PG, a partial gap in the electronic population at the fermi level) regime that may be related to a broken-symmetry electronic state competing with HTSC. Recent experimental evidence supports earlier suggestions that liquid crystal-like electronic states might exist in the PG regime and be critical to further understanding of HTSC. If these exotic electronic states exist, it is expected that they would cause the local positions of atoms to differ from those in the average crystal structure. We aim to explore this idea by looking at two HTSCs using neutron total scattering. This technique can probe both the average crystal structure and local deviations from it, allowing tracking of structural footprints of broken-symmetry electronic state.
DOI: 10.5286/isis.e.rb1620217
title: Study of the magnetic structure of BaSrMg2Fe12O22: a candidate room temperature multiferroic

description: Multiferroic materials, where there is a strong coupling between magnetic and electric order parameters, offer a route to novel voltage-controlled spintronics. Y-type hexaferrites are a well-known multiferroic systems, exhibiting multiferroic phases in externally applied magnetic fields, and offer the chance of device applications if a phase exhibiting a room-temperature multiferroicity in low externally applied field could be stabilised. Here we propose to study the magnetic structure of such a candidate system, BaSrMg2Fe12O22, which we recently discovered. In order to map the low-field magnetic phase diagram fully, we propose to perform a neutron powder diffraction experiment on WISH. We require two days of experimental time; our results will represent the first comprehensive study of the low-field magnetic order of this new hexaferrite.
DOI: 10.5286/isis.e.rb1620384
title: Effect of polar solvent on the structure of monolayers of phospholipid

description: It is the aim of the proposal is to perform neutron reflectivity (NR) studies combined with contrast variation to determine the structure of phospholipid monolayers on a non-polar solvent (namely a diol either 1,2 propanediol (propylene glycol), 1,3 propanediol, 1,2 butanediol or 1,4 butanediol or a triol 1,2,3 propanediol (glycerol)) at the air-solvent interface. Of particular interest is the effect of the structure of the solvent on the formation of monolayers of the phospholipid, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC). The information gained from these studies (e.g. are per molecule and lipid thickness) will aid the understanding of the structures this lipid, POPC, forms in the non-aqueous polar solvents and will inform the future development of these interesting and potentially important delivery systems.
DOI: 10.5286/isis.e.rb1670522
title: MuSR Studies of New Superconductor FeS
DOI: 10.5286/isis.e.rb1710142
title: Anion disorder in La2LiHO3

description: The arrangement of atoms in a solid, its crystal structure, is of key importance for its chemical and physical properties. This includes type of atoms are present, their relative positioning, are they fixed or can some become mobile as temperature is increased? In particular, for novel compounds not earlier studied, or to classes of materials where current insight is limited, it is desirable to gain insight in composition - structure - property relations. This is a fundamental basis in the search for better materials for technologies. The current proposal addresses such issues for a less studied class of materials, hydride oxide, that may find applications in electrochemistry (batteries for instance) or in fuel cells for energy conversion. The main objective is to learn how the two different types of anions, hydride and oxide anions, are distributed and move in the solid compound.
DOI: 10.5286/isis.e.rb1710311
title: Searching for encounter complex in solutions of frustrated Lewis pairs - II

description: It has been postulated that 'Frustrated Lewis Pairs' preform an encounter complex associated by van der Waals forces, and that is it is this complex that interacts, and activates hydrogen, in a bi-molecular fashion. The formation of encounter complexes has been proposed from theory, however there have been only very limited experimental studies to support their existence. This objectives of these studies are to gain a direct experimental observation of the encounter complex between pairs of hindered Lewis acids and bases in solution.
DOI: 10.5517/ccdc.csd.cc20w9fn
title: CCDC 1873281: Experimental Crystal Structure Determination

description: Related Article: Sven Nerdinger, Gerhard Laus, Sandro Neuner, Ramona Metz, Volker Kahlenberg, Thomas Gelbrich, Erwin Schreiner, Klaus Wurst, Herwig Schottenberger, Thomas Müller, Verena Adamer|2019|Heterocycles|99|1226|doi:10.3987/COM-18-S(F)97
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5286/isis.e.rb1220340
title: Structural and magnetic medications due to cobalt doping in FeAs

description: We will study the changes in the crystal structure and magnetic structure in FeAs as a function of doping with cobalt at low temperatures. Cobalt replaces iron and the helimagnetic antiferromagnetic structure of FeAs which is stable up to 3% cobalt doping will be determined using neutron powder diffraction using WISH. We will combine these structural studies with muon spectroscopy and magnetrometry and single crystal resonant x-ray diffraction o obtain a detailed and comprehensive picture of how the magnetic interactions are altered by doping. This study will provide insights into the behaviour of iron pnictides which display superconductivity under doping.
DOI: 10.5286/isis.e.rb1510028
title: PROBING THE NEAR AND INTERMEDIATE RANGE NANOSTRUCTURE OF DNA/PEPTIDE HYDROGELS

description: The near- and intermediate-range order within peptide and peptide/DNA hydrogels will be probed across the q range available on NIMROD. Samples will be prepared in H2O/D2O solvent mixtures in order to contrast match either peptide or DNA. Of particular interest is the ordering within fibril-forming peptides such as the octapeptide EFL4FE [E: glutamic acid, F: phenylalanine, L: leucine] for which fibre X-ray diffraction shows a high level of crystalline order. A range of related octapeptide hydrogels, and hydrogels formed in mixtures of these peptides with calf thymus DNA will be examined.
DOI: 10.5286/isis.e.rb1510116
title: Neutron diffraction study on ferromagnetism of potassium nanoclusters arrayed in zeolite crystal

description: Zeolites are porous crystals that make it possible to generate regularly arrayed alkali-metal nanoclusters. Potassium clusters arrayed in zeolite A show ferromagnetism below 7 K without any magnetic elements. This is a novel magnetic material because the magnetic order is realized by exchange interactions between s-electrons of alkali metals. Because of the small ferromagnetic moment (0.3 muB per cluster) and an antiferromagnetic interaction observed in magnetization measurements, the system is not regarded as a simple ferromagnet. Although a spin-canted antiferromagnetic model and a ferrimagnetic model have been proposed, it has not been clarified experimentally yet. It is scientifically significant to clarify the reason why the s-electron system can show ferromagnetism. In this work we approach this issue by directly solving the magnetic structure using neutron diffraction.
DOI: 10.5286/isis.e.rb1510138
title: Magnetic structure of new manganite TlMnO3

description: Recently synthesized new perovskite TlMnO3 is distinct in respect of crystal structure (space group) and orbital ordering from those of the previously known trivalent perovskite manganites and therefore has potential to become a new playground in the manganite family. The purpose of the present study is to determine the magnetic structure of TlMnO3through a neutron diffraction experiment and compare it with other members of the perovskite manganite family.
DOI: 10.5286/isis.e.rb1510264
title: Structural behavior of subcritical and supercritical carbon dioxide confined in shale by in situ neutron diffraction

description: Shale is an increasingly important source of natural gas and potential candidate for carbon dioxide sequestration. Understanding the gas adsorption behavior on shales is of key importance for design of optimal gas recovery and sequestration processes. We are proposing to perform in situ neutron diffraction measurements of carbon dioxide confined in shale along a subcritical (273 K) and a supercritical (308 K) adsorption isotherm. NIMROD instrument is unique for this experiment because it covers a very large Q-range extending up to a significant part of the small-angle region. This means that information about the adsorption mechanism and the structural characteristics of confined carbon dioxide molecules will be obtained simultaneously. Finally, structural differences between fluid adsorbed in subcritical and supercritical conditions will be investigated.
DOI: 10.5286/isis.e.rb1510365
title: Quasi two-dimensional molecular layers separated by magnetic and non-magnetic spacers

description: Recent progress in the field of molecular magnetism has shown the clear potential for gaining control over the structural building blocks of molecular materials in order to engineer desirable magnetic properties. Our recent work has proved important in demonstrating how structure promotes and controls certain exchange pathways. However, an important variable that we have only just started to exploit is the identity of the atom providing the exchange link between the strongly interacting elements in a structure such as the planes or chains. In this continuation request we propose to complete our investigation of this effect by measuring two compounds where magnetic layers are linked by magnetic ions.
DOI: 10.5286/isis.e.rb1510374
title: Multistage symmetry breaking of the breathing pyrochlore compounds LiGaCr4O8 and LiInCr4O8

description: At the heart of understanding collective phenomena in condensed matter physics is the search for emergent phases of matter formed by strong frustrations in geometrically frustrated quantum magnets. Unlike conventional magnets, their low energy state is unstable against thermal or quantum fluctuations as well as other perturbations because a macroscopic number of different arrangements of spins can minimize energy. A massive degeneracy can be lifted through multistage processes to have novel phases with partial degeneracy. Here we address this issue by investigating the breathing pyrochlore compounds LiACr4O8 (A=Ga, In), in which small and large Cr3+ (S=3/2) tetrahedra are regularly arranged in an alternating pattern using muons spin resonance.
DOI: 10.5286/isis.e.rb1510611
title: High magnetic field phase of magnetoelectric Cr2O3

description: Multiferroics have been highly topical in the past decade due to potential applications in, amongst others, data storage. Cr2O3 was the first linear magnetoelectric compound, known well before the interest in such materials was revived about ten years ago. However, some aspects of this prototype materials are still poorly understood. The aim of the experiment is to study the spin-flop magnetic structure in Cr2O3 above 6T below 90K in order to propose a model for the magnetic arrangement and magnetic symmetry. The high-field phase displays a torroidal moment due to the spin-reorientation of the antiferromagnetic structure,and hence an off-diagonal agnetoelectric effect. This has never been studied by neutron diffraction. We recently have obtained high-quality single crystals of Cr2O3 and are proposing to study this magnetic state in the dedicated 14T WISH magnet
DOI: 10.5286/isis.e.rb1610383
title: Combined in situ PDF, NPD and conductivity study of BaD2

description: Barium hydride is a of interest due to its high hydride ion conductivity, which would make it suitable as an electrolyte materials in a variety of electrochemical devices and novel membrane reactors. A combined variable atmosphere and temperature conductivity sample environment has been developed in a collaboration between St Andrews and ISIS. NPD and PDF data will be collected at several temperatures while continuously recording sample impedance. Through combining these techniques, a detailed picture of charge carrier mobility and conduction pathways will be built.
DOI: 10.5286/isis.e.rb1620012
title: Validation of an incremental contour method

description: The contour method of residual stress measurement is increasingly being applied to complex engineering components. However, errors in measured stress can be introduced if significant plasticity develops when the component of interest is cut. A new incremental cut contour method has been developed at The Open University with the potential to eliminate plasticity errors in such measurements. The proposed experiment on a welded benchmark test specimen is designed to demonstrate the effectiveness of the incremental cut contour method.
DOI: 10.5286/isis.e.rb1700083
title: Antibiotic Interactions with models of the Gram negative bacterial outer membrane : Physiological Temperature Polymyxin B Titration

description: Gram-negative bacteria, which cause a variety of diseases including meningitis, plague, sepsis and food poisoning, are becoming increasingly antibiotic resistant. One reason is their robust outer membrane (OM) which can resist antibiotic penetration. We have been combining our recently developed OM model with neutron science to measure the penetration of an important antibiotic, polymyxin (PMB), into the OM. These have shown the importance of the critical melting of the OM at body temperature in allowing PMB to work. These have been supported by in vivo data on live bacteria. We need to measure how strongly the PMB binds the OM at physiological temperature compared to the lower temperatures already measured. This titration experiment using increasing PMB concentrations at 37C  will provide critical final data and allow us to publish in a high impact journal.
DOI: 10.5286/isis.e.rb1710023
title: Bi0.775Ln0.225O1.5 (Ln = La, Dy) Oxide Ion Conductors: Local Structure, Complex Superstructures and Structural Phase Transitions

description: Ionic conductivity is a property where a material is able to conduct electricity through the movement of ions. Oxide ion conductors can be used in solid oxide fuel cells, which can be used to burn fuels more efficiently. High temperature delta-Bi2O3 is the best oxide conductor known with a conductivity of 1 S/cm at 750 °C, but it is only stable from 730 °C to 804 °C. By doping the lanthanides La and Dy, stable structures can be performed with conductivity of 0.01 S/cm at temperatures of 550 °C and 700 °C respectively, outperforming the currently-used yttria stabilised zirconia, which needs a temperature of 800 °C for the same conductivity. The purpose of this experiment is to investigate the structural features on an atomic scale of the materials Bi0.775Ln0.225O1.5 (Ln = La, Dy) to understand why they are good ionic conductors.
DOI: 10.5286/isis.e.rb1710082
title: Probing One-Dimensional Magnetic Order in Tb(HCO2)3

description: Low dimensional magnetism has long provided a crucial playground for the exploitation of unconventional magnetic behaviour. Arguably the strongest scientific interest is at the limit of strict 1D order but the emergence of this is typically accompanied by full 3D magnetic order. Recently we have shown that the combination of strongly anisotropic magnetic coupling and magnetic frustration in Tb(HCO2)3 enables the emergence of long range 1D magnetic order with only short range order between chains. This state is best described as a triangular Ising antiferromagnet in which the ordered chains can be viewed as collective Ising-like spins. This experiment will explore how this unique state evolves at ultralow temperatures, particularly as intrachain ferromagnetic order becomes more complete and antiferromagnetic coupling between the chains becomes relatively stronger.
DOI: 10.5286/isis.e.rb1710118
title: Investigating proximity effect in tunneling geometry across STO insulator in LSMO/STO/YBCO heterostructures grown on MgO substrates

description: Recently a number of studies have been reported in FM/SC multilayers on proximity effect. Taking a step forward we propose to study coupling of SC and FM layers through an intervening insulator layer in a tunneling geometry. we have have grown the hetrostructures of LSMO/STO/YBCO using PLD. these samples have been characterized for structural and magnetic properties using XRD, XRR and SQUID techniques. we would like to make PNR measurements as a function of temperature on this system to explore the effect of proximity across insulator in LSMO/STO/YBCO sample.
DOI: 10.5286/isis.e.rb1710138
title: Study of cold moderator materials by Transmission and Deep Inelastic Neutron Scattering (DINS) measurements

description: Cold neutrons are widely used in different fields of research such as the study of the structure and dynamics of solids and liquids, the investigation of magnetic materials, biological systems, polymer science, and a rapidly growing area of industrial applications. The development and optimization of advanced cold neutron sources require neutronic calculations involving thermal and sub thermal neutron energies, which in turn demand the knowledge of reliable cross section data relative to the materials which form the system under consideration. We propose to use the instrument VESUVIO which allows the simultaneous measurement of the total cross section and the effective temperatures of the atoms that compose the sample to explore triphenylmethane and ethane at different temperatures. These systems are potential candidates for new cold moderators.
DOI: 10.5286/isis.e.rb1710215
title: High pressure polymorphism in ammonium bicarbonate, (ND4)DCO3

description: In an earlier high-pressure survey of the P,T phase diagram of deuterated ammonium carbonate, we observed changes in the neutron powder diffraction patterns that are consistent with a number (between 3 and 6) of polymorphic phase changes. However, data suitable for unambiguous indexing of the powder patterns was not collected and there is a large degree of uncertainty as to whether some of the datasets truly reflect different phases or simply highly anisotropic peaks shifts.Our goal is to revisit these phases and collect the requisite data at long d-spaces, and also collect in small enough increments to follow peaks shift, such that we may identify and index new phases with confidence and potentially solve their structures.
DOI: 10.5286/isis.e.rb1710467
title: High Pressure Phase Diagram of BaTiO3

description: Lead based ferroelectric perovskite structured materials are extensively used in industrial applications. However, as a result of the need for more environmentally friendly compounds with reduced potential for lead toxicity there is a drive to look for lead free alternatives. BaTiO3 is the archetypal lead-free ferroelectric material. We will be looking at the various structural phases of this material to understand what mechanisms drive and control the various crystallographic structures found within this material.
DOI: 10.5286/isis.e.rb1710478
title: Study of the diffuse scattering patterns and the determination of the detailed crystal structure of Ni-Fe(Co)-Ga magnetic shape memory alloy

description: Magnetic shape memory alloys are a unique class of material which produce huge elongation (up to 6%) upon the application of a magnetic field. This combined with fast response and long fatigue life makes them ideal for actuator applications. We will be studying a new magnetic shape memory alloy which has recently been discovered. We will be characterising some of the fundamental properties of this alloy namely its crystal structure and its magnetic structure.
DOI: 10.5517/ccdc.csd.cc211sc8
title: CCDC 1878549: Experimental Crystal Structure Determination

description: Related Article: Kasturi Ganguli, Sujan Shee, Dibyajyoti Panja, Sabuj Kundu|2019|Dalton Trans.|48|7358|doi:10.1039/C8DT05001E
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc216nsq
title: CCDC 1883243: Experimental Crystal Structure Determination

description: Related Article: Kasturi Ganguli, Sujan Shee, Dibyajyoti Panja, Sabuj Kundu|2019|Dalton Trans.|48|7358|doi:10.1039/C8DT05001E
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc21b1jz
title: CCDC 1886490: Experimental Crystal Structure Determination

description: Related Article: Yujie Dong, Junjie Shen, Weijun Li, Ruiyang Zhao, Yuyu Pan, Qingbao Song, Cheng Zhang|2019|Tetrahedron|75|2670|doi:10.1016/j.tet.2019.03.041
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5286/isis.e.rb1410023
title: Quasielastic intensity distribution and dispersion of low-energy magnetic excitations in Ce(1-x)La(x)B6 (x = 0.23, 0.28)

description: In a number of recent experiments on the pure CeB6 compound, we have revealed strong quasielastic inten-sity in the normal (paramagnetic) state with a rich momentum-space structure. Below the antiferromagnetic (AFM) transition temperature, TN = 2.3K, this intensity gave rise to sharp collective modes. Under the influence of La doping, these modes were shown to change drastically. They vanished completely near 28% La concentra-tion, transforming into a purely quasielastic signal in zero field. Here we suggest to map out the dispersion of such low-energy modes in two single crystals with different La concentrations, 23% and 28%, to understand the changes in the magnetic intensity distribution with respect to the parent compound.
DOI: 10.5286/isis.e.rb1410164
title: Non-magnetic impurities in a strong-leg spin ladder

description: Th S = ½ AF spin ladder is one of the most important models in quantum magnetism. While its properties throughout the (H,T)-phase diagram may be considered to be well understood now, the effect of non-magnetic impurities remains a challenging task. We propose to study the effect of impurities in the spin-ladder material DIMPY, doped with non-magnetic Zinc. Our previous thermodynamic, neutron scattering and NMR experiments in combination with numerical studies, proved that DIMPY is a perfect Heisenberg spin-ladder. Hereby, we propose to study the real-space shape of emerging 'spin islands' around Zinc ions. Using the LET spectrometer at ISIS, we propose to study the low-energy spectrum at H=2T and in particular, the M_S = -1/2 -&gt; M_S = 1/2 (local) transition of spin-islands. We apply for 3 days of beamtime. A vertical magnet (H&lt;3T) and dilution temperatures are required.