Startseite Investigations on the EPR parameters and local structures for the substitutional Ti3+ and W5+ centers in stishovite
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Investigations on the EPR parameters and local structures for the substitutional Ti3+ and W5+ centers in stishovite

  • Fu Chen , Zifa Zhou , Jin Zhang und Cuidi Feng EMAIL logo
Veröffentlicht/Copyright: 9. Februar 2024
Zeitschrift für Naturforschung A
Aus der Zeitschrift Zeitschrift für Naturforschung A Band 79 Heft 5

Abstract

Local structures and electron paramagnetic resonance (EPR) parameters (g factors g x , g y , and g z ) for the substitutional Ti3+ and W5+ centers in stishovite are theoretically investigated by using the high-order perturbation formulas of these parameters for a d1 ion in rhombically compressed octahedra. In the calculation formulas, the related molecular orbital coefficients are obtained from the cluster approach, and the relevant crystal-field (CF) parameters are determined from the superposition model, which enables to connect these CF parameters and, hence, the studied g factors with the local structures of the Ti3+ and W5+ centers in stishovite. Based on the calculations, the impurity–ligand bond lengths parallel and perpendicular to the C2-axis are found to be R′|| (≈1.751 and 1.717 Å) and R′⊥ (≈1.788 and 1.806 Å) with the planar bond angles θ′ (≈89.0° and 88.2°) for the studied [TiO6]9− and [WO6]7− clusters, respectively. The calculated results are in good agreement with the experimental data, and the validity of the results is discussed.

Keywords: electron paramagnetic resonance (EPR); local structures; stishovite; Ti3+, W5+
Corresponding author: Cuidi Feng, Jiangxi Province Key Laboratory of Optoelectronic Information Science and Technology, Nanchang Hangkong University, Nanchang 330063, Jiangxi, China, E-mail:

Acknowledgements

This work is financially supported by the Natural Science Foundation of Jiangxi (Grant No. 20212BAB201021), Research on teaching reform from Nanchang Hangkong University (Grant No. JY21069), Foundation of Jiangxi Educational Committee (Grant Nos. GJJ180524, GJJ211703), and Shangrao Basic Application Research Project (SKB20211011).

  1. Research ethics: Ethics approval was not required for this research.

  2. Author contributions: The authors have accepted responsibility for the entire content of this manuscript and approved its submission.

  3. Competing interests: The authors state no conflict of interest.

  4. Research funding: None declared.

  5. Data availability: Not applicable.

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Received: 2023-11-21
Accepted: 2024-01-14
Published Online: 2024-02-09
Published in Print: 2024-05-27

© 2024 Walter de Gruyter GmbH, Berlin/Boston

Artikel in diesem Heft

  1. Frontmatter
  2. General
  3. Magnetoacoustics and magnetic quantization of Fermi states in relativistic plasmas
  4. Atomic, Molecular & Chemical Physics
  5. Investigations on the EPR parameters and local structures for the substitutional Ti3+ and W5+ centers in stishovite
  6. Dynamical Systems & Nonlinear Phenomena
  7. The effects of viscosity on the structure of shock waves in a van der Waals gas
  8. Traveling wavefronts in an anomalous diffusion predator–prey model
  9. Bifurcation and stability analysis of atherosclerosis disease model characterizing the anti-oxidative activity of HDL during short- and long-time evolution
  10. Nuclear Physics
  11. Investigation of 90,92Zr(n,γ)91,93Zr in the s-process nucleosynthesis
  12. Quantum Theory
  13. Quantum-mechanical treatment of two particles in a potential box
  14. Solid State Physics & Materials Science
  15. Unveiling the luminescence property of Pr-incorporated barium cerate perovskites for white LED applications
  16. Electrical and magnetic properties of MF/CuAl nanocomposites
https://doi.org/10.1515/zna-2023-0320
Schlagwörter für diesen Artikel
electron paramagnetic resonance (EPR); local structures; stishovite; Ti3+, W5+

Artikel in diesem Heft

  1. Frontmatter
  2. General
  3. Magnetoacoustics and magnetic quantization of Fermi states in relativistic plasmas
  4. Atomic, Molecular & Chemical Physics
  5. Investigations on the EPR parameters and local structures for the substitutional Ti3+ and W5+ centers in stishovite
  6. Dynamical Systems & Nonlinear Phenomena
  7. The effects of viscosity on the structure of shock waves in a van der Waals gas
  8. Traveling wavefronts in an anomalous diffusion predator–prey model
  9. Bifurcation and stability analysis of atherosclerosis disease model characterizing the anti-oxidative activity of HDL during short- and long-time evolution
  10. Nuclear Physics
  11. Investigation of 90,92Zr(n,γ)91,93Zr in the s-process nucleosynthesis
  12. Quantum Theory
  13. Quantum-mechanical treatment of two particles in a potential box
  14. Solid State Physics & Materials Science
  15. Unveiling the luminescence property of Pr-incorporated barium cerate perovskites for white LED applications
  16. Electrical and magnetic properties of MF/CuAl nanocomposites
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