Investigations of the Defect Structures and EPR Parameters for the Tetragonal and Cubic Ni2+ Centers in AgX (X=Cl, Br) |
| Journal |
Defect and Diffusion Forum (Volume 272) |
| Volume |
Defects and Diffusion in Semiconductors X |
| Edited by |
D. J. Fisher |
| Pages |
117-122 |
| DOI |
10.4028/www.scientific.net/DDF.272.117 |
| Online since |
March, 2008 |
| Authors |
Zhi Hong Zhang,
Shao Yi Wu,
Li Hua Wei,
Yue Xia Hu
|
| Keywords |
AgX (X=Cl, Br), Defect Structure, Electron Paramagnetic Resonance (EPR), Ni2+ |
| Abstract |
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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