Modelling crystal-field interaction for f-elements in LaCl3

摘要: Abstract The results of crystal field calculations in the framework exchange charge model (ECM) are reported for trivalent lanthanide and actinide ions doped into LaCl 3 . Whereas scalar strength parameters is consistent with that previously determined by fitting experimental data, sign second-order parameter found to be negative, contrast previous reports. contribution from long-range electrostatic interactions exceeds nearest neighboring ligands leads negative parameter. Other interaction mechanisms including overlap, covalency, less important second order parameter, but dominate fourth- sixth-order parameters. This work provides a interpretation controversial both this classical host.