General refinement strategy for magnetic structures using spherical neutron polarimetry and representation analysis

摘要

Spherical neutron polarimetry (SNP) is a powerful technique for the determination of magnetic structures which may otherwise be intractable. The complexity of the neutron scattering process and the large number of different possible trial structures typically leads to refinements based on a simple trial and error generation of possible models and a possible failure to explore valid possible models. The combination of the model symmetry types determined from representational analysis and reverse-Monte Carlo refinement creates a generalized refinement strategy for SNP data that allows refinement in terms of symmetry adapted modes built up from the basis vectors that describe the orientations of the magnetic moments on the different magnetic sites, and those of the different domains that are possible in a sample: spin (S)-domains and K-domains. This methodology typically leads to a large reduction in the number of refined parameters as well as the rigorous inclusion of any symmetry related domains. In combination with reverse-Monte Carlo refinement algorithms a general strategy for refining complex magnetic structures can be created. We present an example of a frustrated magnetic structure that have been determined using this approach Er2Ti2O7.