Title: Theoretical studies of the local structures and EPR parameters for Cu²⁺ center in Cd₂(NH₄)₂(SO₄)₃ single crystal
Author(s):

	Ch.-Y. Li (School of Physics and Electronic Information, Shangrao Normal University, Shangrao Jiangxi 334000, P. R. China) ,
	L.-B. Chen (School of Physics and Electronic Information, Shangrao Normal University, Shangrao Jiangxi 334000, P. R. China) ,
	J.-J. Mao (School of Physics and Electronic Information, Shangrao Normal University, Shangrao Jiangxi 334000, P. R. China) ,
	X.-M. Zheng (School of Physics and Electronic Information, Shangrao Normal University, Shangrao Jiangxi 334000, P. R. China)

The electron paramagnetic resonance (EPR) parameters (g factors g_i and the hyperfine structure constants A_i, i = x, y, z) are interpreted by using the perturbation formulae for a 3d⁹ ion in rhombically (D_2h) elongated octahedra. In the calculated formulae, the crystal field parameters are set up from the superposition model, and the contribution to the EPR parameters from the admixture of d-orbitals in the ground state wave function of the Cu²⁺ ion was taken into account. Based on the calculation, local structural parameters of the impurity Cu²⁺ center in Cd₂(NH₄)₂(SO₄)₃ (CAS) crystal were obtained (i.e., R_x ≈ 2.05 Å, R_y ≈ 1.91Å, R_z ≈ 2.32 Å). The theoretical EPR parameters based on the above Cu²⁺-O^2- bond lengths in CAS crystal show a good agreement with the observed values. The results are discussed.

Key words: defect structure, electron paramagnetic resonance, cadmium ammonium sulphate crystal, Cu²⁺ doping
PACS: 76.30.Fc, 75.10.Dg, 71.70.ch

Full text [pdf]

<< List of papers