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

We report the simulation of the optical absorption and emission spectra of the Eu³⁺ 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{L}₆,⁵{D}3,2,1,0←⁷{F}0,1$ absorption spectrum and (2) the $⁵D₀{{→}}⁷F₀₋₋₆ emission spectrum of the Eu³⁺ 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.