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2011 | 120 | 3 | 507-511
Article title

Theoretical Studies of the Spin Hamiltonian Parameters and Local Structures for the Two Tetragonal Cu^{2+} Centers in Ca(OH)_2

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EN
Abstracts
EN
The spin Hamiltonian parameters (g factors g_{∥ }, g_{⊥} and the hyperfine structure constants A_{∥ }, A_{⊥}) and the local structures for the two tetragonal Cu^{2+} centers I and II in Ca(OH)_2 are theoretically studied from the perturbation formulae of these parameters for a 3d^9 ion under tetragonally elongated octahedra. The [Cu(OH)_6]^{4-} clusters on the substitutional Ca^{2+} 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 C_4 axis due to the Jahn-Teller effect. The above tetragonal elongations may entirely depress the original trigonal distortion of the host Ca^{2+} 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.
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EN
Publisher

Year
Volume
120
Issue
3
Pages
507-511
Physical description
Dates
published
2011-09
received
2010-10-30
Contributors
author
  • Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China
  • Key Laboratory of Nondestructive Test, Ministry of Education Nanchang Hangkong University, Nanchang 330063, P.R. China
author
  • Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China
  • International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, P.R. China
author
  • Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China
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YADDA identifier
bwmeta1.element.bwnjournal-article-appv120n325kz
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