Simulation of optical spectra of Eu3+ ion in fluorozirconate glasses by molecular dynamics simulation and point charge crystal field

Eu3+-doped fluorozirconate glasses with two compositions Zr:Ba=1:1(ZB11) an d Zr:Ba =3:1(ZB31) were prepared. The emission, excitation, and fluorescenc e line narrowing spectra of those glasses were measured. Certain difference s 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 Eu3+ in those glasses were simulated from the simu lated 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 th e barium ions were more apt to coordinate to EuFa clusters than the zirconi um ions were. (C) 2001 American Institute of Physics.