Theoretical investigation on the EPR parameters for VO2+ doped ZnO–CdS nanocomposites

  • Quan-Shui Zhu
  • Ya-Dong Li
  • Bao-Jin Chen
  • Hua-Ming ZhangEmail author
Regular Article


The three optical absorption bands and electron paramagnetic resonance (EPR) parameters g factors (g||, g) and the hyperfine structure constants (A||, A) for VO2+ doped in the ZnO–CdS nanocomposites are theoretically investigated by using the perturbation formulas of these EPR parameters for a 3d1 ion under tetragonally compressed octahedral based on the cluster approach. In the calculation formulas, the relationships between local structure of the VO2+ dopants and the EPR parameters are established from the crystal-field parameters via the tetragonal distortion (characterized by relative tetragonal compression ratio τ), and the contributions to EPR parameters arising from the ligand orbital and spin-orbit coupling interactions via covalence effect are considered. Based on the studies, the V4+ dopants are found to show a relative compression ratio τ (≈ 2.1%) along the z-axis due to Jahn–Teller effect. Calculated results show reasonable agreement with the experimental data. Reasonableness of the proposed model is discussed.

Graphical abstract


Molecular Physics and Chemical Physics 


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Copyright information

© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature 2020

Authors and Affiliations

  • Quan-Shui Zhu
    • 1
  • Ya-Dong Li
    • 1
  • Bao-Jin Chen
    • 1
  • Hua-Ming Zhang
    • 1
    • 2
    Email author
  1. 1.Jiangxi Engineering Laboratory for Optoelectronics Testing Technology, Nanchang Hangkong UniversityNanchangP.R. China
  2. 2.Key Laboratory of Nondestructive Testing, Ministry of Education, Nanchang Hangkong UniversityNanchangP.R. China

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