Quantifying uncertainties in crystal electric field Hamiltonian fits to neutron data

Scheie, Allen

doi:10.21468/SciPostPhysCore.5.1.018

Quantifying uncertainties in crystal electric field Hamiltonian fits to neutron data

Journal Article · Thu Mar 31 00:00:00 EDT 2022 · SciPost Physics Core

DOI:https://doi.org/10.21468/SciPostPhysCore.5.1.018· OSTI ID:1860431

Scheie, Allen ^[1]

Oak Ridge National Laboratory

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 g $g$ -tensor uncertainty because of the few available peaks. In such cases, additional constraints are necessary for meaningful fits.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1860431

Alternate ID(s):: OSTI ID: 1860587

Journal Information:: SciPost Physics Core, Journal Name: SciPost Physics Core Journal Issue: 1 Vol. 5; ISSN 2666-9366

Publisher:: Stichting SciPostCopyright Statement

Country of Publication:: Netherlands

Language:: English

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