36 Works

Exchange constants in molecule-based magnets derived from density functional methods

Tom Lancaster, Stewart Clark & Iori Thomas
Cu(pyz)(NO3)2 is a quasi-one-dimensional molecular antiferromagnet that exhibits three-dimensional long-range magnetic order below T N = 110 mK due to the presence of weak interchain exchange couplings. Here, we compare calculations of the three largest exchange coupling constants in this system using two techniques based on plane-wave basis-set density functional theory: (i) a dimer fragment approach and (ii) an approach using periodic boundary conditions. The calculated values of the large intrachain coupling constant are found...

Fast native-MATLAB stiffness assembly for SIPG linear elasticity

R. Bird, W.M. Coombs & S. Giani
When written in MATLAB the finite element method (FEM) can be implemented quickly and with significantly fewer lines, when compared to compiled code. MATLAB is also an attractive environment for generating bespoke routines for scientific computation as it contains a library of easily accessible inbuilt functions, effective debugging tools and a simple syntax for generating scripts. However, there is a general view that MATLAB is too inefficient for the analysis of large problems. Here this...

Supporting Data: Nanometre-scale optical property fluctuations in Cu2ZnSnS4 revealed by low temperature cathodoluminescence

Budhika Mendis
Band tailing is a major contributing factor to the large open circuit voltage (Voc) deficit that is currently limiting Cu2ZnSnS4 (CZTS) photovoltaic devices. It occurs in highly doped, highly compensated semiconductors and gives rise to a non-uniform electronic band structure. Here we report spatially resolved fluctuations in CZTS optical properties using low temperature cathodoluminescence (CL) in a scanning electron microscope (SEM). Principal component analysis reveals three CL peaks whose relative intensity vary across domains ~100...

Data for the paper: GMP polyamine hybrid hydrogels-enhanced gel strength probed by z-spectroscopy

Juan A. Aguilar Malavia, Raquel Belda Vidal, Jonathan W. Steed, Gareth A. Morris & Enrique Garcia-España
The self-assembling tendencies of guanosine-5’-monophosphate (GMP) can be drastically increased using polyamines, with potential applications in the production of biocompatible smart materials, as well as for the design of anti-tumoral drugs based on G-quadruplex tabilization. Results from scanning electron microscopy (SEM), wide angle X-ray scattering (WAXS), rheology and nuclear magnetic resonance (NMR) z-spectroscopy studies are presented.

Elucidation of the helical spin structure of FeAs

Tom Lancaster, R. Schoonmaker, S.H. Lee, C.-H. Du, P. Steadman, J. Strempfer, Kh. A. Ziq, S.J. Clark, P.D. Hatton & T. Frawley
We present the results of resonant x-ray scattering measurements and electronic structure calculations on the monoarsenide FeAs. We elucidate details of the magnetic structure, showing the ratio of ellipticity of the spin helix is larger than previously thought, at 2.58(3), and reveal both a right-handed chirality and an out-of-plane component of the magnetic moments in the spin helix. We find that electronic structure calculations and analysis of the spin-orbit interaction are able to qualitatively account...

Durham RCUK [Green] Open Access Data Year 4 (Apr2016-Mar2017)

Frederick W F Foulds
NOTE: In early 2017, RCUK changed their 'compliance reporting' year to match their 'financial reporting' year, so that both reflected the period April 1st to March 31st each year. This means that part of this Year 4 data will overlap with the previous year 3 compliance data.

Durham RCUK [Green] Open Access Data Year 3 (Aug2015-Jul2016)

Sarah Hyland & James Bisset
Data listing all articles and conference papers published by a Durham author acknowledging RCUK funding between August 2015 and July 2016, which met the RCUK Open Access policy requirements via the Green OA route.

Thesis supplementary data: Laser cooling and optical trapping of Ytterbium

Stefan Kemp
This thesis presents the development of an experimental apparatus designed to investigate the ultracold collisional properties for mixtures of Cs and Yb, with a long-term view to the creation of ultracold CsYb molecules via indirect cooling methods. The unpaired electron spin that is inherent to molecules of this form gives rise to a magnetic dipole moment in addition to a ground state electric dipole moment. This enables extra control over molecular interactions and should enable...

Supporting data: Mechanism for the uniaxial strain dependence of the critical current in practical REBCO tapes

Kozo Osamura, Shutaro Machiya & Damian Hampshire
Abstract form paper: In order to elucidate the effect of uniaxial strain on the critical current of practical REBCO tapes (REBa2Cu3O7−d , RE = Y and Gd) fabricated by Superpower and SuNAM, two types of critical current measurements were carried out. In the first, the tape sample was attached directly to a universal testing machine and pulled under a tensile load. In the second, the tape was soldered to a Cu–Be springboard and then attached...

Supporting datasets for: Contactless nonlinear optics mediated by long-range Rydberg interactions

Hannes Busche, Paul Huillery, Simon W. Ball, Teodora V. Ilieva, Matthew P. A. Jones & Charles S. Adams

Imposition of essential boundary conditions in the material point method (figure data)

Michael Cortis, Charles Augarde, William Coombs, Scott Robinson, Andrews Brennan & Michael Brown
There is increasing interest in the Material Point Method (MPM) as a means of modelling solid mechanics problems in which very large deformations occur, e.g. in the study of landslides and metal forming, however some aspects vital to wider use of the method have to date been ignored, in particular methods for imposing essential boundary conditions in the case where the problem domain boundary does not coincide with the background grid element edges. In this...

Data Supporting 'Understanding the role of damping and Dzyaloshinskii-Moriya interaction on dynamic domain wall behaviour in platinum-ferromagnet nanowires', Scientific Reports 7: 4569 (2017)

A.T. Hindmarch
(Abstract from article) Heavy metal layers, exemplified by Pt, are known to play a significant role in the magnetization behaviour of thin-film ferromagnets by three distinct mechanisms that can each contribute to the reversal process. These include modifying the local magnetization state via an interfacial Dzyaloshinskii-Moriya interaction (IDMI), enhancement of the damping, via d-d hybridisation and spin-pumping across the interface, and the mediation of the magnetization switching, with the flow of current through a system,...

Durham RCUK [Green] Open Access Data Year 2 (Aug2014-Jul2015)

Frederick W. F. Foulds
Data listing all articles and conference papers published by a Durham author acknowledging RCUK funding between August 2014 and July 2015, which met the RCUK Open Access policy requirements via the Green OA route.

Probing interactions of thermal Sr Rydberg atoms using simultaneous optical and ion detection - Supporting Data

Ryan K. Hanley, Alistair D. Bounds, Paul Huillery, Niamh C. Keegan, Riccardo Faoro, Elizabeth M. Bridge, Kevin J. Weatherill & Matthew P.A. Jones
We demonstrate a method for probing interaction effects in a thermal beam of strontium atoms using simultaneous measurements of Rydberg EIT and spontaneously created ions or electrons. We present a Doppler-averaged optical Bloch equation model that reproduces the optical signals and allows us to connect the optical coherences and the populations. We use this to determine that the spontaneous ionization process in our system occurs due to collisions between Rydberg and ground state atoms in...

Data and Software for Degiacomi et al, Structure, 2017

Matteo T. Degiacomi, Justin L. P. Benesch, Carla Schmidt & Andrew J. Baldwin
Data and Software supporting Degiacomi et al study about a new method and associated software, DynamXL, that accommodates intrinsic protein dynamics in the modelling of cross-linking data. This approach substantially reduces error rates, leading to higher confidence in structure assessment and improved protein-protein docking.

The study of filled rubber composites with rheology and neutron scattering

James M. Hart
Numerical data for thesis, The study of filled rubber composites with rheology and neutron scattering contains rheological and neutron scattering data.

Dataset and Software for "On the critical Casimir interaction between anisotropic inclusions on a membrane"

Jorge Benet, Fabien Paillusson & Halim Kusumaatmaja
Abstract from article: Using a lattice model and a versatile thermodynamic integration scheme, we study the critical Casimir interactions between inclusions embedded in a two-dimensional critical binary mixtures. For single-domain inclusions we demonstrate that the interactions are very long range, and their magnitudes strongly depend on the affinity of the inclusions with the species in the binary mixtures, ranging from repulsive when two inclusions have opposing affinities to attractive when they have the same affinities....

Supporting data: Four-wave mixing in the hyperfine Paschen-Back regime

Renju Mathew, Daniel J. Whiting, James Keaveney, Charles S Adams & Ifan G Hughes
We present an experimental study of seeded four-wave mixing (4WM) using a diamond excitation scheme (with states from the 5S1/2, 5P1/2, 5P3/2 and 5D1/2 terms) in a thermal vapour of 87Rb atoms. We investigate the 4WM spectra under the application of a strong magnetic field (0.6 T). The Zeeman interaction is strong enough to realise the hyperfine Paschen-Back regime, which has the effect of separating the optical transitions by more than the Doppler width, thereby...

SIPG fracture data supporting: A quasi-static discontinuous Galerkin configurational force fracture propagation method for brittle materials [IJNME (2017)]

R.E. Bird, W.M. Coombs & S. Giani
Abstract from paper: This paper presents a framework for r-adaptive quasi-static configurational force (CF) brittle crack propagation, cast within a discontinuous Galerkin (DG) symmetric interior penalty (SIPG) finite element scheme. Cracks are propagated in discrete steps, with a staggered algorithm, along element interfaces which align themselves with the predicted crack propagation direction. The key novelty of the work is the exploitation of the DG face stiffness terms existing along element interfaces to propagate a crack...

Registration Year

  • 2017

Resource Types

  • Dataset