Theoretical studies of the local structures and EPR parameters for Cu^{2+} center in Cd_{2}(NH_{4})_{2}(SO_{4})_{3} single crystal

Li, Chen, Mao, Zheng
2015 Condensed Matter Physics  
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 3d^9 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 Cu^2+ ion was taken into account. Based on the
more » ... lation, local structural parameters of the impurity Cu^2+ center in Cd_2(NH_4)_2(SO_4)_3 (CAS) crystal were obtained (i.e., R_x≈ 2.05 Å, R_y≈ 1.91 Å, R_z≈ 2.32 Å). The theoretical EPR parameters based on the above Cu^2+-O^2- bond lengths in CAS crystal show a good agreement with the observed values. The results are discussed.
doi:10.5488/cmp.18.43701 fatcat:qlqb4bh4wnfspnk6lqianciiqa