Crystal field of rare earth impurities in LaF3
Abstract
The crystal field parameters of 13 trivalent lanthanide ions substituted for La in LaF3 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.
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