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  • Title: A ULFC method for d(4)(D(2d)) ions and a study of the spin singlets contributions to zero-field splitting of Cr(2+) ions in zinc sulfide crystals.
    Author: Cheng L, Xiao-Yu K, Kang-Wei Z.
    Journal: J Phys Chem A; 2007 Nov 01; 111(43):11110-5. PubMed ID: 17918816.
    Abstract:
    A simple theoretical method is shown to yield a detailed explanation of numerous EPR parameters for a d4 configuration ion in tetragonal ligand field. Using the unified ligand-field-coupling (ULFC) scheme, the formulas relating the microscopic spin Hamiltonian parameters with the crystal structure parameters are derived. On the basis of the theoretical formulas, the 210 x 210 complete energy matrices including all the spin states are constructed within a strong field representation. By diagonalizing the complete energy matrices, the local lattice structure and Jahn-Teller energy of Cr(2+) ions in ZnS:Cr(2+) system have been investigated. It is found that the theoretical results are in good agreement with the experimental values. Moreover, the contributions of the spin singlets to the zero-field splitting (ZFS) parameters of Cr(2+) ions in ZnS crystals are investigated for the first time. The results indicate that the spin singlets contributions to ZFS parameter b(0)(4) is negligible, but the contributions to ZFS parameters b(0)(4) and b(4)(4) cannot be neglected.
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