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Investigations on the defect structure and the EPR parameters for AgBr:Ir2+

Published online by Cambridge University Press:  17 September 2009

Y.-X. Hu ,
S.-Y. Wu ,
X.-F. Wang  and
P. Xu
Y.-X. Hu
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, 110016 Shenyang, P.R. China
X.-F. Wang
Affiliation:
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China
P. Xu
Affiliation:
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China
*
shaoyi_wu@163.com
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Abstract

The defect structure and the EPR parameters (the g factors, the hyperfine structure constants and the superhyperfine parameters) for the tetragonal Ir2+ center in AgBr are theoretically investigated using the perturbation formulas of these parameters for a 5d7 ion in tetragonally elongated octahedra. In the calculations, the contributions from the ligand orbital and spin-orbit coupling interactions and the local lattice (elongation) distortion due to the Jahn-Teller effect are taken into account. Related molecular orbital coefficients and the ligand unpaired spin densities are determined quantitatively using a cluster approach. The impurity center is attributed to the substitutional [ IrBr6] 4− cluster on host Ag+ site, which suffers the relative elongation of about 0.08 Å along C4 axis due to the Jahn-Teller effect. The calculated EPR parameters based on the above Jahn-Teller elongation show good agreement with the observed values.

Keywords

Type
Research Article
Information
The European Physical Journal - Applied Physics , Volume 48 , Issue 2 , November 2009 , 20901
Copyright
© EDP Sciences, 2009

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