Theoretical study for the cubic spin-Hamiltonian parameters of 3d3(7) ions

In this paper, the whole microscopic energy matrix elements of 3d3 and 3d7 within the molecular orbit scheme are obtained. Both the electrostatic parameters, the spin-orbit interaction of the central metal ion and the ligands, the crystal-field potential and the Tress correction, and the spin-spin interaction are considered. By means of the perturbation method, the cubic spin-Hamiltonian parameters g and u are investigated. Results show that the contribution to g due to the spin-spin interaction is negligible. However, the contribution to u due to the spin-spin interaction cannot be neglected. As some illustrations, the 3d7 energy matrix is used to study the cubic electronic paramagnetic resonance experiments of Co2+ in ZnS and ZnSe crystals. The theoretical results agree well with the experimental findings.