The spin Hamiltonian parameters (g-factors and hyperfine structure constants) and defect structure of tetragonal Cu2+ ion in SrCl2 are theoretically investigated, using the high-order perturbation formulas for 3d 9 ions in tetragonally elongated octahedra. In these formulas, the contributions to the spin Hamiltonian from the ligand orbital and spin-orbit coupling interactions are considered with respect to strong covalency. Based on the studies, the impurity Cu2+ is found to be located at a distance of about 0.42 Å from the nearest chlorine plane. The signs of the hyperfine structure constants A|| and A⊥ are suggested. The theoretical spin Hamiltonian parameters show good agreement with the experimental values. The results are discussed.
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Published in Zhurnal Prikladnoi Spektroskopii, Vol. 83, No. 1, pp. 42–47, January–February, 2016.
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Lin, J.Z. Investigation of Spin Hamiltonian Parameters and Defect Structure of Cu2+ In Srcl2 Crystals. J Appl Spectrosc 83, 35–39 (2016). https://doi.org/10.1007/s10812-016-0238-9
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DOI: https://doi.org/10.1007/s10812-016-0238-9