Calculation and simulation of spectroscopic properties for rare earth ions in chloro-fluorozirconate glasses

Europium doped fluorozirconate and chloro-fluorozirconate glasses with Zr–Ba–La–Al–F–Cl system were prepared by conventional melting method and their emission spectra were studied. Simulation of emission spectra of these glasses by point charge models of crystal field were performed. We found that the variation of electronic state of rare earth (RE) ions should be taken into account for the simulation of optical spectra in chloro-fluorozirconate mixed anion glasses. We applied electronic state calculations for estimating the electronic state of europium ions in glass structural models that were derived from molecular dynamics simulations. By applying the parameters derived from DV-Xα calculation, point charge model of the crystal field and Judd–Ofelt theory, the simulation of spectra agreed with observed spectra of the europium ions in chloro-fluorozirconate glasses in terms of spectral width and intensity.