Spinteract: A Program to Refine Magnetic Interactions to Diffuse Scattering Data

TL;DR

Spinteract is an open-source software tool that refines magnetic interaction parameters from diffuse scattering data, enhancing the analysis of magnetic materials' Hamiltonians.

Contribution

It introduces a new software solution for fitting magnetic interaction parameters to diffuse scattering data, which was previously under-utilized due to lack of tools.

Findings

Successfully refined data for MnO and Gd3Ga5O12

Demonstrated the software's effectiveness on published datasets

Provided guidelines for data collection and refinement

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.