cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1820599
title: Investigating Magnetic Ordering in Ba2MnWO6 and Sr2MnWO6

description: Cubic double perovskites provide a rare example of an undistorted face-centred cubic lattice, made up of edge sharing regular tetrahedra. In Ba2MnWO6, antiferromagnetically coupled S=5/2 Mn2+ ions are situated at the vertices of these tetrahedra, in an arrangement in which the magnetic interactions cannot all be simultaneously satisfied. This geometric frustration gives rise to highly unusual magnetic ground states, which often retain some dynamic behaviour. This proposal seeks to determine the nature of the magnetic ordering in Ba2MnWO6 and how this is disrupted on doping with the smaller A-cation, Sr2+, inducing structural distortions away from the cubic end member.
DOI: 10.5517/ccdc.csd.cc2110w0
title: CCDC 1877821: Experimental Crystal Structure Determination

description: Related Article: Chiara Cappuccino, Sofia Canola, Giacomo Montanari, Sergio G. Lopez, Stefano Toffanin, Manuela Melucci, Fabrizia Negri, Lucia Maini|2019|Cryst.Growth Des.|19|2594|doi:10.1021/acs.cgd.8b01712
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.rb1720467
title: Probing time-reversal-symmetry breaking superconductivity in LaPt3P

description: Recently, a new family of ternary platinum phosphide superconductors have been synthesised with the chemical formula APt3P (A = Sr, Ca, and La, with Tcs of 8.4, 6.6, and 1.5 K, respectively). Theoretical studies on this class of superconductors are contradicting with pairing mechanism starting from conventional to exotic in nature. A Recent muSR study performed by R Khasanov e suggests that SrPt3P is a two-band superconductor with equal gaps (BCS-type) and shows no sign of spontaneous magnetism in it. However, very recent test measurement of LaPt3P by our group found spontaneous magnetism at 20 mK, which may be a signature of TRS breaking superconducting state. Here we proposed to study the superconducting and magnetic properties of LaPt3P using the muSR technique. We ask for 4 days of MuSR beamtime in the dilution fridge.
DOI: 10.5286/isis.e.rb1820021
title: Magnon spectrum of helimagnet PtMnGa

description: Nowadays non collinear magnetism is a rapidly growing field in the state-of-the-art applied and academic research. One of such new object is helical magnet PtMnGa which was shown ferromagnet in previous studies. Our theoretical calculation shows that the distance between two Mn-Mn neighbors is too short to keep their spins parallel. To confirm it, we have grown polycrystal and single crystal. The crystal structure is hexagonal similar to previous study. However, the magnetization M(T) shows spin reorientation transition at small magnetic field. we performed neutron diffraction which shows that at 100 K, the structure is commensurate which becomes long range incommensurate antiferromagnetic at 4 K. Furthermore, we intend to resolve magnetic Hamiltonian of this complex magnetic system, so far unknown, by mapping out the magnetic excitations over a large part of the reciprocal space.
DOI: 10.5286/isis.e.rb1820333
title: A Structural Study of Zinc Tellurite Glasses.

description: We wish to better understand the influence of a common modifier in optical tellurite glasses, zinc.  The aim is to relate structural changes in zinc tellurite glasses with the addition of modifier to the functional properties, such as Tg, density and optical response. To achieve this we propose to study a series of zinc tellurite glasses, x ZnO− (1-x) TeO2, where x = 5-50 mol.%, using neutron diffraction and X-ray diffraction (using the ISIS Ag X-ray diffractometer).  Building upon previous work, a combination of direct fitting and computational analysis will then be used to determine the coordination numbers of tellurium, nTeO, and zinc, nZnO.
DOI: 10.5286/isis.e.rb1820375
title: Complimentary Neutron & X-ray Total Scattering Study of Doped Ceria-Zirconia Nanocatalyst Material

description: In 2020, strict legislations will be introduced, further restricting the CO, NOx, and hydrocarbon gas emission for motorcycles (MCs). In this industrial postdoc project, Three-Way-Catalyst nanomaterials are developed and studied in close collaboration with the Danish industry for use in MC exhaust systems. The catalyst material is made up of Lanthanide (Ln3+) doped ceria-zirconia nanoparticles coated with Pd or Rh. For this beam time proposal, we are interested in knowing how the Ln dopants, which increase the materials oxygen storage capacity as well as thermal stability, are incorporated into the structure. By utilizing the complementarity of neutron and x-ray scattering, the local geometry around the Ln dopants can be determined and related to the material properties, resulting in the development of novel nanocatalyst materials that comply with the strict 2020 legislations.
DOI: 10.5286/isis.e.rb1820383
title: Critical evidence for/against FLPs in metal oxides: Does H2 split on In2O3 Nanorods?

description: The critical evidence for/against FLPs in metal oxides is to establish wheter an adsorbed H2 molecule becomes dissociated across adjacent In and O sites on the surface. To probe this we will obtain vibrational spectra, which will be compared to calculated spectra, obtained from phonon calculations. Vibrational spectra will be measured for In2O3 nanorods with and without the presence of adsorbed H2. The In2O3 nanostructures will be grown in Toronto. We will then measure the vibrational spectrum at &lt; 10K of the as-prepared samples. The samples will next be exposed to H2 gas and the the spectrum will once again be measured at &lt; 10 K. Comparison of the measured spectra to those of possible atomistic models will allow us to indetify the species involved in the RWGS reaction.
DOI: 10.5286/isis.e.rb1820437
title: An eye to scale-up: a fundamental understanding of the ZIF-8 reaction

description: While the field of metal organic frameworks (MOFs) has been advancing steadily for the last two decades, only recently have commercial applications come onto the market. One key limiting factor in the deployment of MOF materials is in their scale-up and understanding how experimental variables effect the performance of the final material. Previous experimentation at JM has demonstrated that a fundamental understanding of the system is key to successful scale-up.  Herein we propose an experiment to follow the ZIF-8 reaction to understand better how experimental variables impact the final physical characteristics of the framework. This fundamental understanding can be applied to the planned scale-up of these frameworks.
DOI: 10.5286/isis.e.rb1820587
title: Debasement of Roman Silver coinage

description: The quality of ancient silver coinage is often seen as a comment on the fiscal health of the issuing states. This is nowhere more apparent than with Roman coinages, which witnessed heavy debasements during the first three centuries of our era. Two processes are detectable: a reduction in the fineness of the alloys; and a reduction in weight standards. However, the hypothesis here is that the two processes are interlinked, and that the second is largely an illusion caused by the first.One of the most reliable techniques for doing this is to sample by drilling into the cylindrical edge of the coin, discarding the first millimetre or so of turnings and retaining the sample from deeper within. However, for small, or thin coins, such an approach is not possible. Negative muons offer the possibility of a non-destructive multi-elemental analysis
DOI: 10.5286/isis.e.rb1870017
title: muSR study on a new phase in an organic charge transfer complex on a triangular lattice (C2H5)2(CH3)2Sb[Pd(dmit)2]2

description: We propose muSR study on magnetic properties of an organic charge transfer complex on a 2D triangular lattice, (C2H5)2(CH3)2Sb[Pd(dmit)2]2. This system has been known to exhibit charge separation forming spin-singlet below 70 K from the result of an X-ray analysis for the last decade. Our previous muSR result also revealed formation of the spin-singlet state. However, the transition temperature observed in the muSR was higher than that obtained from the X-ray analysis. Very recently, a new incommensurate phase has been found at the temperatures from 80 to 105 K, where competition between charge, spin and structural order exists, in a high-resolution X-ray diffraction measurement. The transition temperature of 105 K consists with the previous muSR result, but we have only poor data points under ZF. We will investigate magnetic state and dynamics in the newly discovered phase in detail.
DOI: 10.5517/ccdc.csd.cc2110y2
title: CCDC 1877823: Experimental Crystal Structure Determination

description: Related Article: Chiara Cappuccino, Sofia Canola, Giacomo Montanari, Sergio G. Lopez, Stefano Toffanin, Manuela Melucci, Fabrizia Negri, Lucia Maini|2019|Cryst.Growth Des.|19|2594|doi:10.1021/acs.cgd.8b01712
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.cc21wygc
title: CCDC 1903693: Experimental Crystal Structure Determination

description: Related Article: K. Ozaki, T. Okuno|2019|IUCrData|4|x190371|doi:10.1107/S2414314619003717
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.cc21xc8m
title: CCDC 1904090: Experimental Crystal Structure Determination

description: Related Article: A.M. Hebishy, G.H. Elgemeie, H.T. Salama, P.G. Jones|2019|IUCrData|4|x190378|doi:10.1107/S241431461900378X
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.cc21yvd8
title: CCDC 1905520: Experimental Crystal Structure Determination

description: Related Article: D. da S. Padilha, M. Scarpellini|2019|Acta Crystallogr.,Sect.E:Cryst.Commun.|75|547|doi:10.1107/S2056989019004055
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.cc21z1cg
title: CCDC 1905705: Experimental Crystal Structure Determination

description: Related Article: P.M. Ivantcova, M.N. Sokolov, K.V. Kudryavtsev, A.V. Churakov|2019|Acta Crystallogr.,Sect.E:Cryst.Commun.|75|537|doi:10.1107/S2056989019004079
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.cc21z5qy
title: CCDC 1905840: Experimental Crystal Structure Determination

description: Related Article: T.I. Ayudhya, A.L. Rheingold, N.N. Dingra|2019|Acta Crystallogr.,Sect.E:Cryst.Commun.|75|543|doi:10.1107/S2056989019004092
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.rb1620337
title: Population Control of Entangled Levels PTFE

description: We have recently performed a test experiment which demonstrates the potential (RB1510281) of using RF muon spectroscopy to manipulate the population of the levels of the FmuF state in PTFE. The three observed frequencies are a result of an entangled state and if the FmuF complex is irradiated at one of these frequencies the transition probability increases (or decreases) for the other levels. This means we can directly measure the state population under control of RF fields. We have shown a preliminary result and want to extend the experiment to get an estimate of the lifetimes of the levels by changing the RF delay time and specifically designed pulsed sequences. We would also like to confirm our observation using a single crystal as the population levels are different for a single crystal (LiHoYF) and amorphous PTFE. This experiment will open up a new field.
DOI: 10.5286/isis.e.rb1720220
title: Salt effects on gelation of oxidised cellulose nanofibrils with nonionic surfactants

description: Our group has been studying partially oxidised anionic cellulose (AC) nanofibrils which form gels in the presence of moderate salt concentrations and with anionic surfactants. Nonionic surfactants alone have little effect upon the viscosity of AC suspensions however if a small amount of salt is added gels form, at much lower concentrations than needed to gel the fibrils with salt alone. Therefore we would like to study the structure of both the non-ionic micelles and AC gel network structures in these systems to understand the interactions causing this variation in rheological behaviour. Selective deuteration will enable us to highlight the cellulose gel structures and the location of surfactant within them. Understanding the structures formed in these suspensions will enable rational use of AC components in future, more environmentally friendly, aqueous formulations.
DOI: 10.5286/isis.e.rb1720498
title: Correlations between local magnetism and spin-orbit transport physics  in topological insulator/ferromagnet bilayers

description: One of the main challenges in spintronics research is to provide a link between magnetic elements and conventional electronic circuits. A novel approach to this old problem is to exploit the spin-orbit-interaction between the spin angular momentum and the orbital motion of electrons, generating a spin-orbit torque.  Topological insulator based bilayers have been shown to provide particularly high spin-orbit torque efficiency but so far there is no experimental evidence correlating the interface structure about how the interface profile affects the spin-orbit-torque efficiency. In this proposal we seek to address this by combining the magnetic and depth sensitivity of PNR with ferromagnetic resonance measurements to probe the spin-transport.
DOI: 10.5286/isis.e.rb1800091
title: ChipIr commercial access: IROC Technologies evaluation

description: Evaluation of ChipIr beamline for electronic components testing. Objective is to correlate with previous data obtained at other test facilities such at LANSCE/WNR and TRIUMF/TNF.Fast Neutron testing is used to study components reliability against radiation effects.
DOI: 10.5286/isis.e.rb1810059
title: Magnetic structures of the high pressure CaMnMReO6 (M = Co, Ni) double double perovskites

description: ABO3 perovskites are of interest due to their large variety of electronic and magnetic properties. Under high pressure and high temperature conditions, we have recently found a new type of double double perovskite (DDPv) structure under high P-T conditions. Here CaMnCoReO6  and CaMnNiReO6 have been synthesized as new DDPv materials, with ferrimagnetic transitions (TC = 188 and 152 K)  Neutron diffraction experiments are needed to determine further aspects of the crystal structures and the magnetic structures. Neutrons are needed to contrast Ca/Mn/Co(/Ni) order over 3 sites and accurate positions of oxygen anions in the structure will reveal the cation oxidation states via BVS calculations. The magnetic structures will enable Mn, Co or Ni, and Re site moments to be determined. 2 days on WISH are requested to collected data between 10 and 300 K.
DOI: 10.5286/isis.e.rb1810248
title: Powder Neutron Diffraction study on Sr3NiRuO6

description: Encouraged by many unconventional magnetic properties in the magnetically frustrated spin-chain compounds of the type A3MM'O6, we have recently synthesized a new member Sr3NiRuO6 in this group. Using two magnetic ions in this system not only contemplate the spin-orbit coupling but also make this an integer spin-chain system opening a possibility of formation of Haldane gap. The sample is characterized by x-ray diffraction and magnetization measurements. Coexistence of antiferromagnetic and ferromagnetic coupling is observed at low temperature. Hence determination of magnetic structure of this new compound is important to get insight of physics behind the various peculiar properties of these magnetically frustrated systems. We propose here to carry out powder neutron diffraction measurements on the polycrystalline sample of Sr3NiRuO6 to determine the magnetic structure with temperature.
DOI: 10.5286/isis.e.rb1810375
title: Elucidating Magnetic Order in a Novel Iron Oxalate KFe(C2O4)F by Powder Neutron Diffraction

description: The increasing demand for portable energy means that the search for new electrode materials for rechargeable solid-state batteries is a key challenge in materials science. Lithium-ion batteries are used in a variety of portable devices, but the limited supply of lithium and its rising cost have encouraged a shift in interest towards more sustainable sodium-ion battery alternatives. Recently, we have explored the synthesis and properties of various Fe2+-based oxalate systems related to phases suitable for use in lithium- and sodium-ion batteries. In doing so, we have uncovered a number of interesting new analogues, including KFe(C2O4)F. Our initial characterisation of KFe(C2O4)F suggests that this system undergoes a magnetic ordering transition at 20 K. Here, we propose to explore the nature of the magnetically ordered state via variable temperature powder neutron diffraction.
DOI: 10.5286/isis.e.rb1810473
title: Low temperature magnetic properties of the mineral gaudefroyite

description: The mineral gaudefroyite contains parallel chains of linked MnO6 octahedra.  The Mn magnetic moments order with parallel spins within a given chain at low temperature, but the geometric arrangement of the chains restricts order between them - magnetic effects are "frustrated" and no order occurs, at least not until very low temperatures.  It has been predicted that properties of this type may provide materials for efficient magnetic cooling - the "magnetocaloric effect".  We have now shown that this material can indeed provide such refigeration at 20 K, a temperature which would allow more efficient liquefaction of hydrogen than other materials.  We therefore now need to obtain better knowledge of the magnetic properties of this mineral at low temperatures - does it order at very low temperatures and to what extent can the moments be controlled by small magnetic fields.
DOI: 10.5286/isis.e.rb1810477
title: Magnetic Ground State of a New Honeycomb Iridate

description: A new layered iridate material, Cu2IrO3, has been fabricated. This material is isostructural with the much-studied Na2IrO3 and has a nearly ideal honeycomb structure that should exhibit magnetic frustration. While Na2IrO3 magnetically orders at 15 K, data taken down to 2 K indicate that no long range ordering takes place in Cu2IrO3, resulting in a frustration factor of over 40. Thus the material is a promising spin liquid candidate. We propose to study the  ground state down to millikelvin temperatures to see if the material exhibits either long-ranged magnetic order, short-ranged magnetic order, or spin freezing, and to search for signatures of magnetic fluctuations.
DOI: 10.5286/isis.e.rb1810625
title: Understanding the barocaloric effect in Mn3NiN using neutron diffraction

description: Materials with large caloric effects offer the opportunity to replace current refrigeration technologies that require the compression of hazardous gases. Whilst magnetocaloric materials driven using magnetic fields are currently the most developed for applications, barocaloric materials driven using hydrostatic pressure are advantageous due to the relative ease and cost of creating mechanical pressure compared to magnetic field. Our recent pressure-dependent magnetisation and calorimetry measurements on the Mn antiperovskite Mn3NiN have revealed a giant barocaloric effect near its first-order paramagnetic to antiferromagnetic transition. Here we propose to use HRPD to determine the magnetic and nuclear structure of this material, as a function of temperature and pressure, in order to understand the origins of our observed giant barocaloric effect.
DOI: 10.5286/isis.e.rb1810792
title: Study of the dynamics of a multi-component polymer blend using neutron polarisation analysis.

description: Dynamics of multicomponent mixtures such as polymer blends are typically studied with QENS and deuterium labelling. Difficulties arise in the data analysis if the coherent signal of the hidden component is of the same order of magnitude as the incoherent signal of the component of interest  contamination with the structure factor and any coherent inelastic scattering, means that the self-intermediate scattering function becomes difficult to isolate.  One such case are blends of P3HT/PCBM for use in solar cells. They promise low manufacturing costs, high production throughput and large area applications, however efficiencies are still limited to ~ 11%.  This study of the dynamics will help to maximise transport within the solar cells, and the use of neutron polarisation analysis to separate the incoherent and coherent scattering will allow unambiguous determination of the QENS signal.
DOI: 10.5286/isis.e.rb1820098
title: Structure and magnetic order of the diamond-kagome planar compound Cu2OSO4

description: Materials with antiferromagnetic interactions between spins on a triangle lattice inherently exhibit large frustration between similar energy ground states giving rise to novel behavior. Of which the kagomé lattice is an enticing example; however, various effects hinder its highly degenerate spin-liquid state and instead select a single magnetic ground state. It is therefore worthwhile to study nearly-kagome compounds in an attempt to discern what precisely prevents formation of the spin-liquid. Since it has strong antiferromagnetic interactions on a diamond-kagomé lattice we propose to study the structure and magnetic order.