Quantifying uncertainties in crystal electric field Hamiltonian fits to neutron data

Abstract

We systematically examine uncertainties from fitting rare earth single-ion crystal electric field (CEF) Hamiltonians to inelastic neutron scattering data. Using pyrochlore and delafossite structures as test cases, we find that uncertainty in CEF parameters can be large despite visually excellent fits. These results show Yb^{3+}3+ compounds have particularly large gg-tensor uncertainty because of the few available peaks. In such cases, additional constraints are necessary for meaningful fits.