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

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., $R_{x} \approx 2.05$ {\AA}, $R_{y} \approx 1.91$ {\AA}, $R_{z} \approx 2.32$ {\AA}). 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.

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

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

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Theoretical studies of the local structures and EPR parameters for Cu2+2+ center in Cd22​(NH44​)22​(SO44​)33​ single crystal

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Theoretical studies of the local structures and EPR parameters for Cu2+2+ center in Cd22​(NH44​)22​(SO44​)33​ single crystal

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

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

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