Fluorescence spectra of Pr3+ ions in phosphate materials calculated by the DVME method

Abstract

AbstractRecently, fluorescence spectra of rare‐earth ions in oxide materials are very attractive for the applications of the optical amplification in optical fiber communications, white LED, etc. However, it has been difficult to calculate the fluorescence spectra of rare‐earth ions by the first principle method. In this study, we used the relativistic discrete‐variational multielectron (DVME) method, which is a configuration‐interaction (CI) calculation program using the molecular orbitals obtained by the relativistic DV‐Xα method. We applied this method for the calculation of the fluorescence spectrum of the Pr3+ ions in phosphate materials. The transition probability of the fluorescence was calculated in the same manner of the absorption. The obtained theoretical fluorescence spectrum was in good agreement with the experimental one, though the intensity of each peak was deeply dependent on the configuration of the surrounding structural units. The results suggested that the DVME method was useful for the calculation of not only absorption but also fluorescence spectra of rare‐earth ions in oxide materials. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009