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Theoretical Calculation of Zero-Field Splitting Parameters for Mn2+ in Potassium Hydrogen Sulphate

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Abstract

Zero-field splitting (ZFS) parameters D and E are calculated using the superposition model (SPM) for Mn2+ ion in potassium hydrogen sulphate (KHS) single crystal. The ZFS parameters D = 59.4 × 10–4 cm−1 and E = 8 × 10–4 cm−1 obtained are compared with the experimental values for substitutional site of Mn2+ ion. The SPM provide ZFS parameters similar to those of experimental ones. This supports the result of experimental study that the impurity ion occupies substitutional K+ site in KHS.

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Acknowledgements

The authors are thankful to the Head Department of Physics for providing departmental facilities and to Prof. C. Rudowicz, Faculty of Chemistry, Adam Mickiewicz University, Poznan, Poland for providing CFA package to calculate optical absorption spectrum.

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Authors and Affiliations

  1. EPR Laboratory, Department of Physics, University of Allahabad, Allahabad, 211002, India

    Awadhesh Kumar Yadav, Upendra Mani Tripathi & Ram Kripal

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  1. Awadhesh Kumar Yadav
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  2. Upendra Mani Tripathi
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  3. Ram Kripal
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Correspondence to Ram Kripal.

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Yadav, A.K., Tripathi, U.M. & Kripal, R. Theoretical Calculation of Zero-Field Splitting Parameters for Mn2+ in Potassium Hydrogen Sulphate. Appl Magn Reson 53, 941–947 (2022). https://doi.org/10.1007/s00723-022-01475-x

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