Paper Title:
Theoretical Investigations of the Defect Structure for Ni3+ in ZnO
  Abstract

The defect structure for Ni3+ in ZnO crystal is theoretically investigated using the perturbation formulas of the spin Hamiltonian parameters for a 3d7 ion in trigonally distorted tetrahedra. In view of the significant covalency of the system due to the high valence state of Ni3+, the ligand orbital and spin-orbit coupling contributions are taken into account in a uniform way based on the cluster approach. The impurity Ni3+ is found not to occupy the ideal Zn2+ site in ZnO but to undergo the small axial displacement of about 0.044 Ǻ away from the oxygen triangle along the C3 axis. The theoretical spin Hamiltonian parameters based on the above impurity displacement show good agreement with the experimental data. The defect structure of this impurity center is compared with that for the similar Fe3+ in ZnO.

  Info
Periodical
Edited by
D.J. Fisher
Pages
41-45
DOI
10.4028/www.scientific.net/DDF.318.41
Citation
Z. H. Zhang, S. Y. Wu, S. X. Zhang, "Theoretical Investigations of the Defect Structure for Ni3+ in ZnO", Defect and Diffusion Forum, Vol. 318, pp. 41-45, 2011
Online since
July 2011
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Zhi Hong Zhang, Shao Yi Wu, Pei Xu, Li Li Li
Abstract:The electron paramagnetic resonance (EPR) parameters g factor and the hyperfine structure constant A factor for the substitutional Rh+ in...
125
Authors: Xue Mei Li
Abstract:The local distortion of the impurity Ni+ center in magnesium oxide is theoretically studied by analyzing its electron paramagnetic resonance...
55
Authors: M. Ángeles García-Monforte, Pablo J. Alonso, Ana B. Arauzo, Miguel Baya, Fernando Luis, Antonio Martín, Babil Menjón, Conrado Rillo
Chapter 6: Molecular Magnetism
Abstract:Five-coordinate oxo-derivatives [NBu4][MO(C6F5)4] (1) have been prepared for the heavier Group 6...
223