Investigations of the Defect Structures and EPR Parameters for the Tetragonal and Cubic Ni2+ Centers in AgX (X=Cl, Br)

Abstract:

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The defect structures and the electron paramagnetic resonance (EPR) parameters zero-field splitting and the g factors for the tetragonal and cubic Ni2+ centers in AgX (X=Cl, Br) are theoretically studied from the perturbation formulas of these parameters for a 3d8 ion in tetragonal and cubic octahedra. In these formulas, the ligand s-orbital contributions, which were usually neglected in the previous studies, are taken into account based on the cluster approach. The ligand X− intervening in the Ni2+ and the next nearest neighbour Ag+ vacancy VAg is suggested to suffer a small inward displacement (≈ 0.11 or 0.15Å for AgCl or AgBr, respectively) towards Ni2+ along the [100] (or C4) axis. The calculated EPR parameters based on the above defect structures show reasonable agreement with the experimental data.

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Periodical:

Edited by:

D. J. Fisher

Pages:

117-122

DOI:

10.4028/www.scientific.net/DDF.272.117

Citation:

Z. H. Zhang et al., "Investigations of the Defect Structures and EPR Parameters for the Tetragonal and Cubic Ni2+ Centers in AgX (X=Cl, Br)", Defect and Diffusion Forum, Vol. 272, pp. 117-122, 2007

Online since:

March 2008

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$35.00

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