Modelling crystal-field interaction for f-elements in LaCl3

Structural and photoluminescence properties of ZrO2:Eu3+ @ SiO2 nanophosphors as a function of annealing temperature

“…In nanocrystals, the structural disorder and the interactions with the surface and with the matrix beyond the particle boundaries are inevitable and therefore introduce an additional important inhomogeneous line broadening with respect to bulk crystals. For example, the case study of Eu 3 + @ LaCl 3 indicated that for nanocrystals with a size less than approximately 5 nm, the crystal field potential is size dependent [23,24]. This supports the large inhomogeneous broadening and the small variability of the PL patterns observed in our samples.…”

Systematics of f-element crystal-field interaction

“…In particular, integral intensities of spectral lines in the intraconfigurational 4f N 24f N transitions for lanthanide (or 5f N 25f N for actinide) spectra and their energies may be fitted in the framework of the empirical crystalfield modeling. For a comparison, Table 1 lists the values of crystal-field parameters for actinide and lanthanide ions calculated by using the ECM in comparison with the experimentally determined ones [44,45]. It is evident that the dominant contributions to B q 2 are from electrostatic interactions, whereas those to B q 4 and B q 6 are from short-range interactions and are dominated by the exchange charge contribution.…”

5f−6dorbital hybridization of trivalent uranium in crystals of hexagonal symmetry: Effects on electronic energy levels and transition intensities

“…41 A small and negative B 0 2 ͑f f͒ from our calculation is consistent with previous calculations and experiments on Cm 3+ : LaC 3 and other systems. 36,42,43 Based on these agreements, we believe that the calculated values for the odd crystal-field parameters B q k ͑fd͒ should also be reliable and provide a correct interpretation of the spectroscopic effects induced by configuration mixing.…”

“…For the fourth-and sixth-rank parameters ͑de-pending on interionic distance as 1 / R 5 and 1 / R 7 , respectively͒, leading contribution is from the nearest neighbors, whereas for the second-order parameters ͑decreasing as 1 / R 3 ͒, a much larger number of coordination shells should be considered because of their relatively long-range effect. 36 In the present work, summation on the crystal lattice is extended to a total of 32ϫ 32ϫ 32 unit cells for all ranks of electrostatic parameters. The crystal-field parameters of B q͑S͒ k in the second term in Eq.…”