FOURIER2D and FOURIER3D : programs to demonstrate Fourier synthesis in crystallography

Journal of Applied Crystallography International Union of Crystallography 49:6 (2016) 2276-2278

Crystal growth of pyrochlore rare-earth stannates

Journal of Crystal Growth Elsevier 468 (2016) 335-339

Authors:

Dharmalingam Prabhakaran, S Wang, AT Boothroyd

Abstract:

We report crystal growth of several rare-earth stannates RE 2 Sn 2 O 7 (RE=Pr, Tb, Ho, Dy, Yb and Lu) using the flux technique. Different combinations of flux were tried, and a Na 2 B 4 O 7 -NaF (1.2:1) mixture was found to be suitable for crystal growth. X-ray diffraction and thermal characterisation data are presented, as well as some initial measurements of magnetic and thermodynamic properties of the crystals. Little effect was observed with changing oxygen content by Sc substitution for Sn.

In situ studies of materials for high temperature CO 2 capture and storage

Faraday Discussions Royal Society of Chemistry (RSC) 192 (2016) 217-240

Authors:

Matthew T Dunstan, Serena A Maugeri, Wen Liu, Matthew G Tucker, Oluwadamilola O Taiwo, Belen Gonzalez, Phoebe K Allan, Michael W Gaultois, Paul R Shearing, David A Keen, Anthony E Phillips, Martin T Dove, Stuart A Scott, John S Dennis, Clare P Grey

Exploration of antiferromagnetic CoO and NiO using reverse Monte Carlo total neutron scattering refinements

Physica Scripta IOP Publishing 91:11 (2016) 1-8

Authors:

Lisa Timm, MG Tucker, DA Keen, Peter MM Thygesen, PaulJ Saines, Andrew Goodwin

Abstract:

The atomic and magnetic structures of CoO and NiO have been probed using reverse Monte Carlo refinements of neutron total scattering data. The results obtained show that the known magnetic structure for NiO can be recovered by the reverse Monte Carlo process starting from random spin configurations, but it is insensitive to the spin direction in the {111} ferromagnetic planes. Refinements of the magnetic structure of CoO starting from random spin configurations result in collinear or non-collinear magnetic structure, consistent with those reported by other techniques. Starting from an ordered collinear spin structure for CoO and NiO leads to different results than when starting from a random arrangement of spins, evidence for configurational bias that highlights the need to take care when selecting a starting model for reverse Monte Carlo refinements of magnetic structures.

Spin resonance in the superconducting state of Li1−xFexODFe1−ySe observed by neutron spectroscopy

Physical Review B American Physical Society 94 (2016)

Authors:

NR Davies, MC Rahn, HC Walker, RA Ewings, DN Woodruff, SJ Clarke, Andrew Boothroyd

Abstract:

We have performed inelastic neutron-scattering measurements on a powder sample of the superconductor lithium iron selenide hydroxide Li1−xFexODFe1−ySe (x ≈ 0.16, y ≈ 0.02, Tc = 41 K). The spectrum shows an enhanced intensity below Tc over an energy range of 0.64 × 2Δ < E < 2Δ, where Δ is the superconducting gap, and has maxima at the wave vectors Q1 ≈ 1.46 and Q2 ≈ 1.97 °A−1. The behavior of this feature is consistent with the spin-resonance mode found in other unconventional superconductors, and in particular strongly resembles the spin resonance observed in the spectrum of another molecular-intercalated iron selenide Li0.6(ND2)0.2(ND3)0.8Fe2Se2. The signal can be described with a characteristic two-dimensional wave-vector (π,0.67π) in the Brillouin zone of the iron square lattice, consistent with the nesting vector between electron Fermi sheets.