Implications of Invalid Conversions between Crystal-Field Parameters and Zero-Field Splitting Ones Used in Superposition Model
| Autor: | Mirosław Karbowiak, C. Rudowicz |
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| Rok vydání: | 2014 |
| Předmět: | |
| Zdroj: | Acta Physica Polonica A. 125:1215-1219 |
| ISSN: | 1898-794X 0587-4246 |
| DOI: | 10.12693/aphyspola.125.1215 |
| Popis: | (Received February 17, 2014) The methodology used in recent study of the zeroeld splitting parameters of Cr ions at various orthorhombic symmetry sites in LiKSO4 by Pandey and Kripal is critically commented on. We argue that the crystal eld parameters, Bkq, in the Wybourne notation, which were calculated using the superposition model for Cr 3+ ions in LiKSO4, may only be converted into the crystal eld parameters in the Stevens notation. Regrettably, the authors have also converted the latter parameters supposedly into the zeroeld splitting parameters D and E in the conventional notation. Such direct conversions are fundamentally incorrect and constitute factual invalid usage of the conversion relations between the crystal eld (ligand eld) parameters and the zeroeld splitting ones. The cases of an implied usage of the invalid conversion relations between the crystal eld parameters and the zeroeld splitting parameters occurring in recent literature are also outlined. Pandey and Kripal have found the zeroeld splitting parameters theoretically evaluated in this way to be in good agreement with the experimental values. However, the faulty methodology renders the conclusion that Cr ions enter into the LiKSO4 lattice at the substitutional K sites unjusti ed. Several other conceptual problems arising from misinterpretations of the crucial notions identi ed therein are also discussed and clari ed. |
| Databáze: | OpenAIRE |
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