Theoretical Studies of the Spin Hamiltonian Parameters and Local Structures for the Two Tetragonal Cu2+ Centers in Ca(OH)2
H.M. Zhanga,b, S.Y. Wua,c and Z.H. Zhanga
aDepartment of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P.R. China
bKey Laboratory of Nondestructive Test, Ministry of Education, Nanchang Hangkong University, Nanchang 330063, P.R. China
cInternational Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, P.R. China
Received: October 30, 2010
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The spin Hamiltonian parameters (g factors g, g and the hyperfine structure constants A, A) 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 3 d9 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.
DOI: 10.12693/APhysPolA.120.507
PACS numbers: 76.30.Fc