Electronic states of Nd~(3+) ions in phosphate glasses calculated by the discrete-variational multi-electron method

Kowada Y.; Ogasawara K.

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Electronic states of Nd~(3+) ions in phosphate glasses calculated by the discrete-variational multi-electron method

机译：离散多元电子方法计算磷酸盐玻璃中Nd〜（3+）离子的电子态

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The electronic states of Nd~(3+) 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 Nd~(3+) ions in phosphate glasses. A cluster model H _(18)MNdP_7O_(28) (M = Li, Na, K) was used to discuss the influence of the glass matrices to the electronic state of the Nd ~(3+) 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 Nd ~(3+) ion in phosphate glasses.

机译：采用相对论离散变分多电子（DVME）方法计算了磷酸盐玻璃中Nd〜（3+）离子的电子态。该方法是使用相对论DV-Xα方法获得的分子轨道的构型相互作用（CI）计算程序。该方法可适用于获得晶体中任何种类的稀土离子的电子态。尽管DVME方法先前已用于晶体中的稀土离子，但在本工作中，我们将其应用于玻璃态材料并计算了磷酸盐玻璃中Nd〜（3+）离子的电子态和吸收光谱。利用簇模型H_（18）MNdP_7O_（28）（M = Li，Na，K）讨论玻璃基体对Nd〜（3+）离子电子态的影响。我们获得了理论上的紫外-可见（UVV）吸收光谱，并将其与实验光谱进行了比较。结果表明，该方法可用于分析磷酸盐玻璃中Nd〜（3+）离子的多重结构。

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《Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites》 |2010年第49期|共4页
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Kowada Y.; Ogasawara K.;
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正文语种 eng
中图分类非晶态和类晶态;
关键词
Configuration-interaction; First-principles; Neodymium; Relativistic molecular orbital calculation;

机译：构象相互作用第一性原理钕相对论分子轨道计算;

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Electronic states of Nd~(3+) ions in phosphate glasses calculated by the discrete-variational multi-electron method

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