Sensitivity of optical-absorption intensities for rare-earth ions.
Sensitivity of optical-absorption intensities for rare-earth ions.
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DOI：
10.1103/physrevb.45.10918
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发表时间：
1992-05
期刊：
影响因子：
--
通讯作者：
Edvardsson;Wolf;Thomas
中科院分区：
文献类型：
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作者：
Edvardsson;Wolf;Thomas
提出了一种利用分子动力学模拟来生成计算Judd-Ofelt （JO）分析中所用晶体场参数所需的原子位置的技术。一个稍微修改的理论被使用，允许分析π和sigma极化吸收光谱。在我们的测试化合物Nd2O3的模拟中，使用了一个稀土离子周围不同的温度和计算范围（高达8埃）。结果表明，计算中应包括尽可能多的周围离子，并且可以探测稀土离子光谱中不同跃迁的灵敏度。进一步表明，所谓的稀土离子的超敏跃迁行为是JO参数OMEGA-2的灵敏度的结果，它与周围离子产生的电场的平方成正比。
A technique is presented that uses molecular-dynamics simulation to generate the atomic positions needed to calculate the crystal-field parameters used in a Judd-Ofelt (JO) analysis. A slightly modified theory is used that permits analysis of both pi- and sigma-polarized absorption spectra. Different temperatures and ranges of calculation (up to 8 angstrom) around one rare-earth ion are used in the simulation of our test compound, Nd2O3. It is shown that as many of the surrounding ions as possible should be included in the calculations, and also that it is possible to probe the sensitivity of the different transitions in rare-earth-ion spectra. It is further shown that the behavior of the so-called hypersensitive transition for a rare-earth ion is a result of the sensitivity of the JO parameter OMEGA-2, which is proportional to the square of the electric field created by the surrounding ions.