Electronic states of Nd3+ ions in phosphate glasses calculated by the discrete-variational multi-electron method

The electronic states of Nd3+ ions in phosphate glasses were calculated by the relativistic discrete-variational multi-electron (DVME) method. This method is a configuration-interaction (CI) calculation program using the molecular orbitals obtained by the relativistic DV-Xα method. This method could be applicable to obtaining the electronic state of any kinds of rare-earth ions in crystals. Although the DVME method has been used previously for rare-earth ions in crystals, in the present work we applied it to the glassy materials and calculated the electronic state and the absorption spectra of the Nd3+ ions in phosphate glasses. A cluster model H18MNdP7O28 (M = Li, Na, K) was used to discuss the influence of the glass matrices to the electronic state of the Nd3+ ion. We obtained theoretical ultraviolet–visible (UVV) absorption spectra and compared them with the experimental ones. The results suggested that this method was useful for the analyses of multiplet structures of the Nd3+ ion in phosphate glasses.