Abstract
In this work, the electron paramagnetic resonance (EPR) parameters (g-factors and A-constants) of the tetragonal VO2+ centers in LiHSO4 single crystals are theoretically investigated by the high-order perturbation formulae for these parameters based on two-spin–orbit-parameter model. Since the spin–orbit coupling coefficient of the ligand O2− is close to that of the central ion V4+ for the present system with strong covalence, the contributions to the EPR parameters from the ligand p- and s-orbitals as well as the spin–orbit coupling coefficient of the O2− ligand should be considered. The requirements of the crystal-field parameters are determined from the optical spectrum. The calculated results show good agreement with the experimental values. The signs of A-constants are ascertained in the discussion.
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This work was supported by the Ph.D. Startup Fund of Jiangsu University of Science and Technology (Grant No. 120170003).
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The authors claim that none of the material in this paper has been published or is under consideration for publication elsewhere. The order of signature is not in dispute. WTC contributed to conceptualization, methodology and writing of the manuscript. BFZ contributed to methodology, software, investigation, and writing, review and editing of the manuscript. QYZ, TTL, WRJ and ZC contributed to methodology and software. JZL contributed to conceptualization, methodology, formal analysis, software, investigation, writing, review and editing of the manuscript, and resources.
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Chen, WT., Zhang, BF., Zhu, QY. et al. Investigation on the EPR Parameters for Tetragonal VO2+ Centers in LiHSO4 Single Crystals. Iran J Sci Technol Trans Sci 44, 1559–1565 (2020). https://doi.org/10.1007/s40995-020-00947-8
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DOI: https://doi.org/10.1007/s40995-020-00947-8