Molecular-dynamics simulation of the trivalent europium ion doped in sodium disilicate glass: Electronic absorption and emission spectra

Abstract

We report the simulation of the optical absorption and emission spectra of the ${\mathrm{Eu}}^{3+}$ ion doped in a sodium disilicate glass. A model of this glass was previously simulated by the molecular-dynamics technique. We employ a full treatment, including J mixing, of the point-charge crystal-field method developed for doped crystalline materials in order to simulate (1) the $^{5}$${\mathit{L}}_{6}$${,}^{5}$${\mathit{D}}_{3,2,1,0}$${\ensuremath{\leftarrow}}^{7}$${\mathit{F}}_{0,1}$ absorption spectrum and (2) the $^{5}$${\mathit{D}}_{0}$${\ensuremath{\rightarrow}}^{7}$${\mathit{F}}_{0--6}$ emission spectrum of the ${\mathrm{Eu}}^{3+}$ ion. This produces simulated spectra with correct energies and relative intensities. A comparsion to experimental room-temperature absorption and fluorescence spectra of the corresponding laboratory glass is presented. By combining the simulated structural model with the calculated optical spectra, we are able to investigate spectra-structure correlations of doped inorganic glasses.