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Investigations of the EPR parameters and local structuresfor the substitutional Cu2 + centers in the tungstates

Published online by Cambridge University Press:  23 April 2010

H.-M. Zhang ,
S.-Y. Wu ,
P. Xu ,
L.-L. Li  and
S.-X. Zhang
H.-M. Zhang
Affiliation:
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China
S.-Y. Wu*
Affiliation:
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, P.R. China
P. Xu
Affiliation:
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China
L.-L. Li
Affiliation:
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China
S.-X. Zhang
Affiliation:
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China
*
[email protected]
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Abstract

The high order perturbation formulas of the electron paramagnetic resonance (EPR) parameters (the g factors and the hyperfine structure constants) are established for a 3d 9 ion in orthorhombically compressed octahedra. These formulas are applied to the investigations of the EPR spectra and local structures for the substitutional Cu2+ centers in the wolframite-type tungstates AWO4 (where A = Cd, Zn, Mg). Based on the studies, the [CuO6]10- clusters are found to experience the local planar bond length variations δR' (≈0.096, 0.021 and 0.028 Å for CdWO4, ZnWO4 and MgWO4, respectively) along X and Y-axes. These values are quite different from the host planar bond length variations δR (≈0.013, 0.069 and 0.005 Å) for the A2+ sites in the pure tungstates. The above local bond length variations in the impurity centers can be attributed to the Jahn-Teller effect and size mismatching substitution. The theoretical EPR parameters based on the above local structures agree well with the experimental data. By adopting the uniform theoretical formulas and fewer adjustable parameters in this work, the improvements are achieved for the EPR parameters as compared with the previous calculation results.

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 50 , Issue 3 , June 2010 , 30901
Copyright
© EDP Sciences, 2010

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