Spinteract: a program to refine magnetic interactions to diffuse scattering data

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Abstract

Magnetic diffuse scattering—the broad magnetic scattering features observed in neutron-diffraction data above a material’s magnetic ordering temperature—provides a rich source of information about the material’s magnetic Hamiltonian. However, this information has often remained under-utilised due to a lack of available computer software that can fit values of magnetic interaction parameters to such data. Here, an open-source computer program, Spinteract, is presented, which enables straightforward refinement of magnetic interaction parameters to powder and single-crystal magnetic diffuse scattering data. The theory and implementation of this approach are summarised. Examples are presented of refinements to published experimental diffuse-scattering data sets for the canonical antiferromagnet MnO and the highly-frustrated classical spin liquid Gd3Ga5O12. Guidelines for data collection and refinement are outlined, and possible developments of the approach are discussed.

Original languageEnglish
Article number495802
JournalJournal of Physics Condensed Matter
Volume35
Issue number49
DOIs
StatePublished - Dec 11 2023

Funding

Manuscript preparation, updates to the Spinteract program, program testing, and computational resources were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. Initial development of the Spinteract program was supported by a Junior Research Fellowship from Churchill College, University of Cambridge (U.K.) from 2016-2019. I am grateful to Oleg Petrenko (Warwick) and Matthias Gutmann (ISIS) for allowing re-use of their published diffuse-scattering data, and to Xiaojian Bai (Louisiana State), Johnathan Bulled (Oxford), Stuart Calder (ORNL), Andrew Christianson (ORNL), Matthew Cliffe (Nottingham), Ovidiu Garlea (ORNL), Andrew Goodwin (Oxford), Martin Mourigal (Georgia Tech), Ella Schmidt (Bremen), Ross Stewart (ISIS), and Matthew Tucker (ORNL) for valuable discussions. Manuscript preparation, updates to the Spinteract program, program testing, and computational resources were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. Initial development of the Spinteract program was supported by a Junior Research Fellowship from Churchill College, University of Cambridge (U.K.) from 2016–2019. I am grateful to Oleg Petrenko (Warwick) and Matthias Gutmann (ISIS) for allowing re-use of their published diffuse-scattering data, and to Xiaojian Bai (Louisiana State), Johnathan Bulled (Oxford), Stuart Calder (ORNL), Andrew Christianson (ORNL), Matthew Cliffe (Nottingham), Ovidiu Garlea (ORNL), Andrew Goodwin (Oxford), Martin Mourigal (Georgia Tech), Ella Schmidt (Bremen), Ross Stewart (ISIS), and Matthew Tucker (ORNL) for valuable discussions.

Keywords

  • diffuse scattering
  • magnetic interactions
  • magnetism
  • neutron scattering

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