Simulation of optical spectra of Eu^<3+> ion in fluorozirconate glasses by molecular dynamics simulation and point charge crystal field

Eu^-doped fluorozirconate glasses with two compositions Zr:Ba=1:1(ZB11) and Zr:Ba =3:1(ZB31) were prepared. The emission, excitation, and fluorescence line narrowing spectra of those glasses were measured. Certain differences between the two glasses were observed in the observed spectra. Structural models of the glasses were simulated by molecular dynamics (MD) simulation. The optical spectra of Eu^ in those glasses were simulated from the simulated glass structures using a point charge crystal field. The differences in spectral characteristics between the two glasses in the observed spectra were reproduced in the simulated spectra. The MD simulation showed that the barium ions were more apt to coordinate to EuF_a clusters than the zirconium ions were