Refining spectroscopic calculations for trivalent lanthanide ions: a revised parametric Hamiltonian and open-source solution
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| Main Authors: | , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866914330157514752 |
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| author | Lizarazo-Ferro, Juan-David Puel, Tharnier O. Flatté, Michael E. Zia, Rashid |
| author_facet | Lizarazo-Ferro, Juan-David Puel, Tharnier O. Flatté, Michael E. Zia, Rashid |
| contents | 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 LaF$_3$ and LiYF$_4$ is presented. Additionally, we provide calculations of spontaneous emission rates and oscillator strengths for magnetic dipole transitions in the LaF$_3$ crystal host. To ensure the replicability of our findings, we make available the open-source code $\mathbf{\texttt{qlanth}}$, accompanied by a comprehensive set of electronic files to serve as an updated reference for future calculations. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2503_17377 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Refining spectroscopic calculations for trivalent lanthanide ions: a revised parametric Hamiltonian and open-source solution Lizarazo-Ferro, Juan-David Puel, Tharnier O. Flatté, Michael E. Zia, Rashid Atomic Physics Materials Science Optics Quantum Physics 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 LaF$_3$ and LiYF$_4$ is presented. Additionally, we provide calculations of spontaneous emission rates and oscillator strengths for magnetic dipole transitions in the LaF$_3$ crystal host. To ensure the replicability of our findings, we make available the open-source code $\mathbf{\texttt{qlanth}}$, accompanied by a comprehensive set of electronic files to serve as an updated reference for future calculations. |
| title | Refining spectroscopic calculations for trivalent lanthanide ions: a revised parametric Hamiltonian and open-source solution |
| topic | Atomic Physics Materials Science Optics Quantum Physics |
| url | https://arxiv.org/abs/2503.17377 |