Crystal field of rare earth impurities in LaF$_3$

TL;DR

This paper calculates the crystal field parameters for lanthanide ions in LaF$_3$ using band structure and Wannier functions, then compares the results with experimental data, showing good agreement.

Contribution

It introduces a combined computational approach using band structure and Wannier functions to determine crystal field parameters for lanthanide ions in LaF$_3$.

Findings

Calculated crystal field parameters agree well with experiments.

Atomic multiplet splittings are accurately reproduced.

Method provides a reliable way to study rare earth impurities.

Abstract

The crystal field parameters of 13 trivalent lanthanide ions substituted for La in LaF$_3$ were calculated using the combination of the band structure and Wannier function calculations. Performing an atomic exact diagonalization with thus obtained crystal-field parameters we compute the crystal-field splitting of atomic multiplets. The calculation is compared with the available experimental results and a good agreement is found.