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首页> 外文期刊>Journal of Physics. Condensed Matter >Comparative analysis of crystal-field parameters for rare-earth ions at monoclinic sites in AB(WO4)(2) crystals: I. Tm3+ in KGd(WO4)(2) and KLu(WO4)(2), and Ho3+ and Er3+ ions in KGd(WO4)(2)
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Comparative analysis of crystal-field parameters for rare-earth ions at monoclinic sites in AB(WO4)(2) crystals: I. Tm3+ in KGd(WO4)(2) and KLu(WO4)(2), and Ho3+ and Er3+ ions in KGd(WO4)(2)

机译：AB（WO4）（2）晶体中单斜晶位处的稀土离子晶体场参数的比较分析：I. KGd（WO4）（2）和KLu（WO4）（2）中的Tm3 +以及Ho3 +和Er3 +离子KGd（WO4）（2）中

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The crystal-field (CF) parameters determined by various authors for rare-earth ions at monoclinic sites in AB(WO4)(2) crystals are reanalyzed using a methodology incorporating several approaches, namely standardization, multiple-correlated fitting technique and closeness of CFP sets. In Part I recent spectroscopic data for Tm3+ ions in KGd(WO4)(2) (KGdW) and KLu(WO4)(2) (KLuW), and Ho3+ and Er3+ ions in KGdW, which were interpreted using the free-ion (FI) and CF parameter (CFP) sets, are thoroughly revisited. Our reanalysis enables clarification of several doubtful aspects involved in the previous studies. The initial CFPs for fitting, calculated using the simple overlap model (SOM), differ markedly from the fitted CFPs for Tm3+ ions in KGdW and KLuW. An inspection of the pertinent CFP sets reveals deeper intrinsic differences between the model and fitted CFPs. The model CFPs and the fitted CFPs for RE3+ ions in both KGdW and KLuW crystals turn out to be non-standard. Importantly, the model and fitted CFP sets for Tm-KLuW belong to disparate regions of the CFP space and thus are intrinsically incompatible, i.e. such sets should not be directly compared. Thus the CFP sets reported in the literature require reconsideration in view of the intrinsic properties of monoclinic CF Hamiltonians previously not taken into account. Standardization of the originally non-standard CFP sets is carried out to ensure direct comparability of the CFP sets in question with other literature data. The correlated alternative CFP sets are calculated for each original set to facilitate future applications of the multiple correlated fitting technique, which enables improving overall reliability of the fitted CFPs. The closeness of the standardized CFP sets is assessed in a quantitative way. Our considerations indicate also the importance of proper definitions of the axis system used in the CFP model calculations and provide arguments for the nominal meaning of the axis systems assigned to the fitted CFPs. The consistent methodology proposed here may be considered as a general framework for analysis of CF levels and CFP modelling for rare-earth and transition-metal ions at monoclinic symmetry sites in crystals. CFP sets for other rare-earth ions in AB(WO4)(2) crystals will be reanalyzed in Part II.
机译：使用包括标准化，多重相关拟合技术和CFP紧密度在内的几种方法重新分析了AB（WO4）（2）晶体中单晶位处的稀土离子由不同作者确定的晶体场（CF）参数。套。在第一部分中，KGd（WO4）（2）（KGdW）和KLu（WO4）（2）（KLuW）中Tm3 +离子的最新光谱数据，以及KGdW中Ho3 +和Er3 +离子的光谱数据，使用自由离子（FI ）和CF参数（CFP）设置已被彻底修改。我们的重新分析可以澄清以前研究中涉及的几个令人怀疑的方面。使用简单重叠模型（SOM）计算的初始拟合CFP与KGdW和KLuW中Tm3 +离子的拟合CFP明显不同。对相关CFP集的检查显示，模型与拟合CFP之间存在更深的内在差异。事实证明，KGdW和KLuW晶体中用于RE3 +离子的模型CFP和适合的CFP都是非标准的。重要的是，Tm-KLuW的模型和拟合的CFP集属于CFP空间的不同区域，因此本质上是不兼容的，即，此类集不应该直接进行比较。因此，鉴于以前未考虑的单斜CF哈密顿量的内在特性，文献中报道的CFP集需要重新考虑。进行原始非标准CFP集的标准化是为了确保所讨论的CFP集与其他文献数据具有直接可比性。为每个原始集计算相关的替代CFP集，以促进多重相关拟合技术的未来应用，从而可以提高拟合CFP的整体可靠性。标准化CFP集的接近度以定量方式进行评估。我们的考虑还表明了正确定义CFP模型计算中使用的轴系统的重要性，并为分配给已安装CFP的轴系统的名义含义提供了依据。这里提出的一致性方法可以被认为是分析晶体中单斜对称位的稀土离子和过渡金属离子的CF水平和CFP模型的通用框架。 AB（WO4）（2）晶体中其他稀土离子的CFP设置将在第二部分中重新分析。

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