Title: Theoretical studies of the spin Hamiltonian parameters for the two tetragonal Cu²⁺ centers in the calcined catalysts CuO-ZnO
Author(s):

	H.M. 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) ,
	S.Y. 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 Science, Shenyang 110016, P.R.China)
	Z.H. Zhang (Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P.R.China)

The spin Hamiltonian parameters for the two Cu²⁺ centers A1 and A2 in the calcined catalysts CuO-ZnO are theoretically investigated using the high order perturbation formulas of these parameters for a 3d⁹ ion in tetragonally elongated octahedra. In the above formulas, the tetragonal field parameters Ds and Dt are determined from the superposition model, by considering the relative axial elongation of the oxygen octahedron around the Cu²⁺ due to the Jahn-Teller effect. Based on the calculations, the relative elongation ratios of about 5% and 3% are obtained for the tetragonal Cu²⁺ centers A1 and A2, respectively. The theoretical spin Hamiltonian parameters are in good agreement with the observed values for both systems. The larger axial elongation in center A1 is ascribed to the more significant low symmetrical (tetragonal) distortion of the Jahn-Teller effect. The local structures characterized by the above axial elongations are discussed.

Key words: EPR, Cu²⁺, CuO-ZnO, defect structures
PACS: 76.30.Fc, 75.10.Dg, 71.70.Ch

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