Implications of Invalid Conversions between Crystal-Field Parameters and Zero-Field Splitting Ones Used in Superposition Model

• Authors: C. Rudowicz , M. Karbowiak
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

76.30.-v; 76.30.Fc; 71.70.Ch; 75.10.Dg

Discipline

• 71.70.Ch: Crystal and ligand fields
• 76.30.Fc: Iron group (3d) ions and impurities (Ti-Cu)
• 75.10.Dg: Crystal-field theory and spin Hamiltonians(see also 71.70.Ch Crystal and ligand fields)
• 76.30.-v: Electron paramagnetic resonance and relaxation(see also 33.35.+r Electron resonance and relaxation in atomic and molecular physics; 87.80.Lg Magnetic and paramagnetic resonance in biological physics)

• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 125
• Issue: 5
• Pages: 1215-1219

Dates

published

2014-05

received

2014-02-17

Contributors

author

C. Rudowicz

• Institute of Physics, West Pomeranian University of Technology, al. Piastów 17, 70-310 Szczecin, Poland

author

M. Karbowiak

• Faculty of Chemistry, University of Wrocław, F. Joliot-Curie 14, 50-383 Wrocław, Poland

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Identifiers

DOI

10.12693/APhysPolA.125.1215