Theoretical studies of the local structures and EPR parameters for Cu$^{2+}$ center in Cd$_{2}$(NH$_{4}$)$_{2}$(SO$_{4}$)$_{3}$ single crystal

Ch. -Y. Li; L. -B. Chen; J. -J. Mao; X. -M. Zheng

doi:10.5488/CMP.18.43701

paper

Theoretical studies of the local structures and EPR parameters for Cu $^{2 +}$ center in Cd $_{2}$ (NH $_{4}$ ) $_{2}$ (SO $_{4}$ ) $_{3}$ single crystal

arXiv:1512.07796 · doi:10.5488/CMP.18.43701

Abstract

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 $3 d^{9}$ ion in rhombically ({D} $_{2 h}$ ) 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 calculation, local structural parameters of the impurity Cu $^{2 +}$ center in Cd $_{2}$ (NH $_{4}$ ) $_{2}$ (SO $_{4}$ ) $_{3}$ (CAS) crystal were obtained (i.e., $R_{x} \approx 2.05$ Å, $R_{y} \approx 1.91$ Å, $R_{z} \approx 2.32$ 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.

5 pages

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

Abstract

Theoretical studies of the local structures and EPR parameters for Cu $^{2 +}$ center in Cd $_{2}$ (NH $_{4}$ ) $_{2}$ (SO $_{4}$ ) $_{3}$ single crystal