Journal article
Refining spectroscopic calculations for trivalent lanthanide ions: A revised parametric Hamiltonian and open-source solution
Physical review. B, Vol.113(7), 075127
02/13/2026
DOI: 10.1103/llzb-wrlg
Abstract
The historical calculation of spectroscopic properties for trivalent lanthanide ions is a complex multistep process that has been prone to inaccuracies. In this work, we revise the parametric semi-empirical Hamiltonian and address long-standing discrepancies in the literature. We also resurface the distinctions between orthogonal and non-orthogonal operators, and use orthogonalized operators to provide an alternative parametric description. Based on experimental data available in the literature, an updated set of parameter values for the canonical case of lanthanide ions in LaF3
is presented. Additionally, we provide calculations of spontaneous emission rates and oscillator strengths for magnetic dipole transitions in the LaF3
crystal host. To ensure the replicability of our findings, we make available the open-source code qlanth, accompanied by a comprehensive set of electronic files to serve as an updated reference for future calculations.
Details
- Title: Subtitle
- Refining spectroscopic calculations for trivalent lanthanide ions: A revised parametric Hamiltonian and open-source solution
- Creators
- Juan David Lizarazo-Ferro - Brown UniversityTharnier O. Puel - University of Iowa, Physics and AstronomyMichael E. Flatté - University of IowaRashid Zia - Brown University
- Resource Type
- Journal article
- Publication Details
- Physical review. B, Vol.113(7), 075127
- DOI
- 10.1103/llzb-wrlg
- ISSN
- 2469-9950
- eISSN
- 2469-9969
- Publisher
- American Physical Society
- Number of pages
- 19
- Grant note
- DMR-1922025 / National Science Foundation (100000001) DMR-1921877 / National Science Foundation (100000001) DMR-1921877; DMR-1922025 / National Science Foundation (http://data.elsevier.com/vocabulary/SciValFunders/100000001) National Science Foundation (http://data.elsevier.com/vocabulary/SciValFunders/100000001)
- Language
- English
- Date published
- 02/13/2026
- Academic Unit
- Electrical and Computer Engineering; Physics and Astronomy
- Record Identifier
- 9985139308702771
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