材料期刊网

The spin Hamiltonian g factors and the hyperfine structure constants for V2+ in CsMgX3 (X = Cl, Br, I) are theoretically studied by using the perturbation formulas of these parameters for a 3d(3) ion in octahedral symmetry, based on the cluster approach. In such formulas, the contributions from the s-orbitals of the ligands were usually neglected. Here they are taken into account. The theoretical results (particularly the g factor for CsMgI3) show a significant improvement compared with those in absence of the ligand s-orbital contributions in the previous studies.