Abstract
Systematic analysis of fine structure of the whole energy levels and spin-Hamiltonian parameters (zero-field splitting (ZFS) parameter D and g-factors g// and g⊥) for the ground state 3A2 (3T1) of V3+ ion in corundum are presented in detail with complete diagonalization method (CDM) of 45 × 45 energy matrix, in which the full configuration interactions are taken into account. The reduction of the splittings of excited electronic 3T2 (t2 ge) term with orbital triplet degenerate caused by spin-orbit (SO) and lower trigonal crystal field (CF) is studied by T2⊗e model dynamic Jahn-Teller theory, and Ham deduction factor, the Jahn-Teller energy EJT and Huang-Rhys factor S are estimated. The studies are performed within the strong-field scheme with molecular orbit (MO) approximation, in which the two SO coupling parameter model is used and the SO contributions from both the central 3d ion and ligands are taken in account. The calculated results are in good agreement with the experimental data, and the local structure of [VO6]9- cluster with C3 point group symmetry are determined quantitatively.
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