Theoretical studies of the EPR g factors and optical spectra of copper bearing turquoise mineral

In this paper, the EPR g factors gi (i=x, y, z) of the Cu2+ ions in turquoise are theoretically studied by using the third-order perturbation formulas of the g factors for a 3d9 ion in rhombically elongated octahedron. In these formulas, the contributions from the ligand orbital and spin-orbit coupling interaction and the admixture of d-orbitals in the ground state wave function are taken into account. The results show that although the admixture of the |dz2> state to the ground state wave function is small, it should not be neglected in theoretical explanations of the g factors of the studied system. The calculated results are in good agreement with the observed values. The results are discussed.

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