Condensed Matter Physics, 2015, vol. 18, No. 2, 23701
DOI:10.5488/CMP.18.23701           arXiv:1506.03969

Title: Theoretical studies of the optical and EPR spectra for VO2+ in Na3C6H5O7·2H2O single crystal
Author(s):
  Ch.-Y. Li (School of Physics and Electronic Information, Shangrao Normal University, Shangrao Jiangxi 334000, P. R. China) ,
  G.-X. Wang (Jiangxi Radio $\pounds$ TV University, Nanchang $330046$, P.R. China ) ,
  X.-M. Zheng (School of Physics and Electronic Information, Shangrao Normal University, Shangrao Jiangxi 334000, P. R. China )

On the basis of the perturbation formulas for a d1 configuration ion in a tetragonal crystal field, the three optical absorption bands and electron paramagnetic resonance (EPR) parameters (g factors gi and hyperfine structure constants Ai for i = || and ⊥, respectively) of VO2+ in Na3C6H5O7·2H2O (TSCD) single crystals were studied using the perturbation theory method. By simulating the calculated optical and EPR spectra to the observed values, local structure parameters and negative signs of the hyperfine structure constants Ai of the octahedral (VO6)8- cluster in {TSCD} single crystal can be obtained.

Key words: EPR, optical spectra, {VO}2+, TSCD.
PACS: 76.30.Fc, 75.10.Dg, 71.70.ch


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