Wydział Chemii

Czesław Rudowicz

Mirosław Karbowiak

2014

Acta Physica Polonica A

125

1215-1219

10.12693/APhysPolA.125.1215

Naukowa

Angielski

Artykuł

The methodology used in recent study of the zero-field splitting parameters of Cr^{3+} ions at various orthorhombic symmetry sites in LiKSO_4 by Pandey and Kripal is critically commented on. We argue that the crystal field parameters, B_{kq}, in the Wybourne notation, which were calculated using the superposition model for Cr^{3+} ions in LiKSO_4, may only be converted into the crystal field parameters in the Stevens notation. Regrettably, the authors have also converted the latter parameters supposedly into the zero-field 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 field (ligand field) parameters and the zero-field splitting ones. The cases of an implied usage of the invalid conversion relations between the crystal field parameters and the zero-field splitting parameters occurring in recent literature are also outlined. Pandey and Kripal have found the zero-field 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^{3+} ions enter into the LiKSO_4 lattice at the substitutional K^{+} sites unjustified. Several other conceptual problems arising from misinterpretations of the crucial notions identified therein are also discussed and clarified.

http://dx.doi.org/10.12693/APhysPolA.125.1215

http://www.ifpan.edu.pl