Simulation of the energy levels of Dy3+ in DyOCl

Abstract

The UV-vis-NIR absorption spectra of DyOCl were measured at selected temperatures between 9 and 300 K. The emission spectra of Dy3+ in LaOCl and GdOCl were obtained at 77 K and room temperature. The energy level scheme of Dy3+ was simulated with the aid of a phenomenological theory simultaneously taking into account both the free ion and crystal field (c.f.) effects. The model included 14 adjustable parameters describing the electrostatic and the configuration interaction as well as the spin-orbit coupling. The c.f. effect was accounted for by the five non-zero Bqk parameters according to the C4v point symmetry of Dy3+. Good simulation of the experimental energy level scheme was achieved with a r.m.s. deviation of 21 cm−1 between the experimental and calculated energy level schemes of 179 Kramers doublets. A comparison to Pr3+ (4f2), Nd3+ (4f3), Sm3+ (4f5), Eu3+ (4f6), Tb3+ (4f8), Ho3+ (4f10), Er3+ (4f11), and Tm3+ (4f12 electron configuration) in other REOCl matrices showed smooth evolution of the free ion and c.f. effects.