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Quantifying uncertainties in crystal electric field Hamiltonian fits to neutron data
by Allen Scheie
This Submission thread is now published as
Submission summary
| Authors (as registered SciPost users): | Allen Scheie |
| Submission information | |
|---|---|
| Preprint Link: | https://arxiv.org/abs/2107.14164v4 (pdf) |
| Code repository: | https://github.com/asche1/PyCrystalField/tree/master/Publications/UncertaintySimulations |
| Date accepted: | 2022-03-22 |
| Date submitted: | 2022-03-01 17:04 |
| Submitted by: | Scheie, Allen |
| Submitted to: | SciPost Physics Core |
| Ontological classification | |
|---|---|
| Academic field: | Physics |
| Specialties: |
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| Approaches: | Experimental, Computational |
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$^{3+}$ compounds have particularly large $g$-tensor uncertainty because of the few available peaks. In such cases, additional constraints are necessary for meaningful fits.
Author comments upon resubmission
Sincerely,
Allen Scheie
List of changes
We have updated the text following Eq. 2 clarifying (i) that the cross section is based on the inner product of the magnetic moment with the eigenstates, (ii) that the equation generally has Q-dependent terms because of the magnetic form factor and potentially anisotropic g-tensors, and (iii) common experimental practice is to fit to a constant Q slice of data, such that all Q-dependent terms can be neglected.
Published as SciPost Phys. Core 5, 018 (2022)