Abstract
The complete high-order perturbation formulae of spin-Hamiltonian (SH) parameters (g factors gi and hyperfine structure constants Ai , where i = x, y, z) containing contributions from both the crystal-field (CF) and charge-transfer (CT) mechanisms (the latter mechanism is neglected in the widely-used CF theory) are established for d1 ions in rhombic tetrahedra. From these formulae, the SH parameters of Cr5+ ion at the rhombically-distorted tetrahedral P5+ site of Ca2PO4Cl crystal are calculated. The CF and CT energy levels used in the calculation are obtained from the optical spectra of the studied Ca2PO4Cl : Cr5+ crystal. The calculated results showed reasonable agreement with the experimental values. The signs of the hyperfine structure constants Ai and the relative importance of the CT mechanism to SH parameters are acquired from the calculations.
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