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Refining spectroscopic calculations for trivalent lanthanide ions: a revised parametric Hamiltonian and open-source solution by Lizarazo-Ferro, Juan-David; Puel, Tharnier O.; Flatté, Michael E.; Zia, Rashid is a scholarly article available to read on EtoBox.

What is Refining spectroscopic calculations for trivalent lanthanide ions: a revised parametric Hamiltonian and open-source solution about?

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.

Author

Lizarazo-Ferro, Juan-David; Puel, Tharnier O.; Flatté, Michael E.; Zia, Rashid

Published

2025

Language

EN