We found a match
Your institution may have rights to this item. Sign in to continue.
- Title
Studies of the g factors and the superhyperfine parameters for Ni<sup>3+</sup> in the fluoroperovskites.
- Authors
Hu, Y. X.; Wu, S. Y.; Wang, X. F.; Li, L. L.
- Abstract
The g factors and the ligand superhyperfine parameters A′ and B′ for Ni3+ in KMgF3, CsCaF3 and RbCaF3 are theoretically studied from the formulas of these parameters for a 3d7 ion under octahedral environments in the weak field scheme. The unpaired spin densities for the fluorine 2s, 2pσ and 2pπ orbitals are quantitatively determined from the molecular orbital and configuration interaction coefficients based on the cluster approach. The calculated results show good agreement with the experimental data, based on only one adjustable parameter (i.e., the proportionality factor ρ related to the ligand s- and p-orbitals). The superhyperfine parameters for the axial and planar ligands in RbCaF3:Ni3+ are satisfactorily interpreted from the different impurity{ligand distances due to the elongation of the ligand octahedron during cubic-to-tetragonal phase transition.
- Subjects
GENERAL factor (Psychology); LIGANDS (Chemistry); HYPERFINE structure; FLUORINE; CLUSTER analysis (Statistics)
- Publication
Journal of Chemical Sciences, 2009, Vol 121, Issue 3, p989
- ISSN
0974-3626
- Publication type
Article