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Title: Fluorescence Spectra of Pr3+ Ions in Phosphate Materials Calculated by the DVME Method
Authors: Kowada, Y
Ogasawara, K
Keywords: benchmark calculations
molecular structure
electric and magnetic properties
spectroscopic properties
Issue Date: 6-May-2009
Publisher: Wiley
Abstract: Recently fluorescence spectra of rare-earth ions in oxide materials are very attractive for the applications of the optical amplification in optical fiber communications and 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 multi-electron (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 to 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 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.
URI: http://hdl.handle.net/10132/3419
Appears in Collections:a.1.2 学術雑誌掲載論文(著者版)

Please use this identifier to cite or link to this item: http://hdl.handle.net/10132/3419

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