Theoretical studies on the electron paramagnetic resonance parameters for the tetragonal VO2+ center in CaO-Al2O3-SiO2 system

Authors

  • J.Z. Lin Department of physics, Suzhou Institute of Technology, Jiangsu University of Science and Technology, Zhangjiagang, 215600, P. R. China.
  • B.F. Zhang Department of physics, Suzhou Institute of Technology, Jiangsu University of Science and Technology, Zhangjiagang, 215600, P. R. China.

DOI:

https://doi.org/10.31349/RevMexFis.64.13

Keywords:

VO$^{2 }$, CaO-Al$_2$O$_3$-SiO$_2$, electron paramagnetic resonance (EPR), crystal-fields, spin Hamiltonians.

Abstract

In this work, thehighorderperturbationformulaeoftheelectronparamagneticresonance (EPR) parameters, g \& A for a VO$^{2+}$3d$^1$ ion in tetragonal symmetry (compressedoctahedron) are adopted to theoreticallystudytheseparametersofthe tetragonal VO$^{2+}$ center in CaO-Al$_2$O$_3$-SiO$_2$ system. Becausethespin-orbit (SO) couplingparameter$\zeta_p$ ($\approx$151 cm$^{-1}$) ofligand O$^{2-}$ is close to that ($\approx$248 cm$^{-1}$) ofthe central V$^{4+}$ ion in thecluster [VO$_6$]$^{8-}$withstrongcovalence, theeffectofthe SO couplingparameter$\zeta_p$onEPRparameters are consideredonthebasisofclusterapproach. TheobtainedEPRparameters show goodagreementwiththe experimental values and needfeweradjustableparametersthanpreviousstudies. Andthe local structureofthe tetragonal VO$^{2+}$ center in CaO-Al$_2$O$_3$-SiO$_2$ system due to Jahn-Tellereffect is obtained from theanalysisoftheEPRparameters. Theresults are discussed.

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Published

2018-01-30

How to Cite

[1]
J. Lin and B. Zhang, “Theoretical studies on the electron paramagnetic resonance parameters for the tetragonal VO2+ center in CaO-Al2O3-SiO2 system”, Rev. Mex. Fís., vol. 64, no. 1 Jan-Feb, pp. 13–17, Jan. 2018.

Issue

Vol. 64 No. 1 Jan-Feb (2018): Revista Mexicana de Física

Section

05 Condensed Matter

License

Authors retain copyright and grant the Revista Mexicana de Física right of first publication with the work simultaneously licensed under a CC BY-NC-ND 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.