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

Europium doped fluorozirconate and chloro-fluorozirconate glasses with Zr-B a-La-Al-F-Cl system were prepared by conventional melting method and their emission spectra were studied. Simulation of emission spectra of these glas ses by point charge models of crystal field were performed. We found that t he variation of electronic state of rare earth (RE) ions should be taken in to account for the simulation of optical spectra in chloro-fluorozirconate mixed anion glasses. We applied electronic state calculations for estimatin g the electronic state of europium ions in glass structural models that wer e derived from molecular dynamics simulations. By applying the parameters d erived from DV-X alpha calculation, point charge model of the crystal field and Judd-Ofelt theory, the simulation of spectra agreed with observed spec tra of the europium ions in chloro-fluorozirconate glasses in terms of spec tral width and intensity. (C) 2000 Elsevier Science B.V. All rights reserve d.