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首页> 外文期刊>Optical Materials >Diagonalization Of Second-rank Crystal Field Terms For 3d~n And 4f~n Ions At Triclinic Or Monoclinic Symmetry Sites - Case Study: Cr~(4+) In Li_2mgsio_4 And Nd~(3+) In β-bab_2o_4
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Diagonalization Of Second-rank Crystal Field Terms For 3d~n And 4f~n Ions At Triclinic Or Monoclinic Symmetry Sites - Case Study: Cr~(4+) In Li_2mgsio_4 And Nd~(3+) In β-bab_2o_4

机译：三斜或单斜对称位点上3d〜n和4f〜n离子的第二级晶体场项的对角化-案例研究：Li_2mgsio_4中的Cr〜（4+）和β-bab_2o_4中的Nd〜（3+）

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Transition ions often occur at triclinic (C_1 and C_i) symmetry sites in crystals. Proper understanding of spectroscopic, magnetic, and structural properties of such crystals require consideration of low symmetry aspects in crystal field (CF) theory, which are not yet well understood. In this paper a method of extracting information from CF parameters (CFPs) for 3d~N and 4f~N ions at low symmetry sites is developed. The method is based on three-dimensional diagonalization (3DD) of a 3 × 3 matrix, which enables determination of the principal axis system and principal values of the 2nd-rank CFPs. Our approach incorporates monoclinic and, for the first time, triclinic standardization, including the 4th- and 6th-rank CF terms. These features, not included in earlier studies, enable more comprehensive analysis of low symmetry aspects. Major focus is on extracting information inherent in the principal axis system and principal values of the 2nd-rank CFPs for transition ions at low symmetry sites. Computations are facilitated by the recently developed computer package DPC, which comprises the module 3DD and other modules suitable for the tasks in question. As a case study, spectroscopic and structural data for two technologically important materials exhibiting triclinic site symmetry: Li_2MgSiO_4 doped with Cr~(4+) ions and β-BaB_2O_4 doped with Nd~(3+) ions are considered. Due to the ascent in symmetry method, the module 3DD can also be used for monoclinic symmetry cases.
机译：过渡离子通常出现在晶体的三斜（C_1和C_i）对称位置。正确理解此类晶体的光谱，磁性和结构特性需要考虑晶体场（CF）理论中的低对称性方面，而这尚未得到很好的理解。本文提出了一种从低对称位置的3d〜N和4f〜N离子的CF参数（CFP）提取信息的方法。该方法基于3×3矩阵的三维对角线化（3DD），可以确定主轴系统和2级CFP的主值。我们的方法结合了单斜度和首次三斜标准化，包括4级和6级CF术语。这些功能未包括在早期研究中，可以对低对称性方面进行更全面的分析。主要重点是提取低对称位置处过渡离子的主轴系统固有的信息和二级CFP的主值。最近开发的计算机软件包DPC促进了计算，该软件包包含模块3DD和其他适合所讨论任务的模块。作为案例研究，考虑了显示三斜晶位对称性的两种技术上重要的材料的光谱和结构数据：掺杂有Cr〜（4+）离子的Li_2MgSiO_4和掺杂了Nd〜（3+）离子的β-BaB_2O_4。由于采用对称上升方法，模块3DD也可以用于单斜对称情况。

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