Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9781864 | Journal of Physics and Chemistry of Solids | 2005 | 6 Pages |
Abstract
An analysis of the relationship between the EPR trigonal-field parameters and the local crystal structure of KZnF3:Fe3+system is presented by diagonalizing the complete energy matrices for a d5 configuration ion in a trigonal crystal field. We propose a two-layer-ligand model, in which the ligands consist of six nearest-neighbor Fâ ions in the first layer and eight next nearest-neighbor K+ ions in the second layer. The calculation indicates that the local structure distortion of KZnF3:Fe3+system is due to the displacement of a K+ ion along C3 axis towards the Fe3+ ion, which leads to the shift of the Fâ ions away from C3 axis. By simulating the EPR low-symmetry parameters D and (aâF), the distorted angles between the Fe3+-Fâ bonds and C3 axis are determined, Îθ1=2.58°, Îθ2=â1.4° at room temperature (300 K) and Îθ1=2.84°, Îθ2=â1.4° at low temperature (77 K). Those results are in good agreement with the experimental findings Îθ1=2.8±0.3°and Îθ2=â1.1±0.3°.
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
Huang Xiao-Fen, Kuang Xiao-Yu, Lu Wei,