Abstract
The fine-structure splittings, the magnetic specific heat and susceptibility, and the Jahn–Teller couplings are performed for Fe2+ ions in ZnS by taking into account the cubic crystal–field interaction, the spin–orbit coupling associated with not only the central-metal ions but also the ligands, and the Jahn–Teller coupling of the orbital manifolds of Fe2+ ions with overtones of E and T2 symmetry phonons of ligands. The results are in good agreement with the experimental observations. Some theoretical Jahn–Teller splittings presented are in need of further theoretical and experimental studies. A significant charge transfer in ZnS:Fe2+ is found.
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