Preprint
Refining spectroscopic calculations for trivalent lanthanide ions: a revised parametric Hamiltonian and open-source solution
ArXiV.org
Cornell University
03/14/2025
DOI: 10.48550/arxiv.2503.17377
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 orthogonal operators to provide an alternative parametric description. Based on experimental data available in the literature, a new set of parameter values for the ions in LaF3 and LiYF4 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-FerroTharnier O PuelMichael E FlattéRashid Zia
- Resource Type
- Preprint
- Publication Details
- ArXiV.org
- DOI
- 10.48550/arxiv.2503.17377
- ISSN
- 2331-8422
- Publisher
- Cornell University; Ithaca, New York
- Language
- English
- Date posted
- 03/14/2025
- Academic Unit
- Electrical and Computer Engineering; Physics and Astronomy
- Record Identifier
- 9984802408202771
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