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- Title
Theoretical Studies of the Spin Hamiltonian Parameters and Local Structures for the Two Tetragonal Cu<sup>2+</sup> Centers in Ca(OH)<sub>2</sub>.
- Authors
Zhang, H. M.; Wu, S. Y.; Zhang, Z. H.
- Abstract
The spin Hamiltonian parameters (g factors g∣∣, g衩 and the hyperfine structure constants A∣∣, A衩) and the local structures for the two tetragonal Cu2+ centers I and II in Ca(OH)2 are theoretically studied from the perturbation formulae of these parameters for a 3d9 ion under tetragonally elongated octahedra. The [Cu(OH)6]4- clusters on the substitutional Ca2+ site are found to suffer the relative elongations by about 0.083 Å and 0.065 Å for centers I and II, respectively, along the C4 axis due to the Jahn-Teller effect. The above tetragonal elongations may entirely depress the original trigonal distortion of the host Ca2+ site in Ca(OH)2. The calculated spin Hamiltonian parameters based on the above Jahn-Teller elongations show good agreement with the experimental results. The EPR spectra and the local structures for the two centers are compared with one another.
- Subjects
HAMILTONIAN systems; QUANTUM perturbations; JAHN-Teller effect; COUPLED mode theory (Wave-motion); METAL ions; ELECTRON paramagnetic resonance
- Publication
Acta Physica Polonica: A, 2011, Vol 120, Issue 3, p507
- ISSN
0587-4246
- Publication type
Article
- DOI
10.12693/APhysPolA.120.507