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

• Authors: H. Zhang , S. Wu , Z. Zhang
• Languages of publication: 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.

Keywords

EN

76.30.Fc

Discipline

• 76.30.Fc: Iron group (3d) ions and impurities (Ti-Cu)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2011
• Volume: 120
• Issue: 3
• Pages: 507-511

Dates

published

2011-09

received

2010-10-30

Contributors

author

H. Zhang

• 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

S. Wu

• 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

Z. Zhang

• Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China

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Identifiers

DOI

10.12693/APhysPolA.120.507