Theoretical investigation of the g factor in RX: (R=Na,K,Rb;X=Cl,Br)
Phys. Rev. B 46, 5274 – Published 1 September, 1992
DOI: https://doi.org/10.1103/PhysRevB.46.5274
Abstract
This paper presents a cluster approach to the calculation of the g factor in RX: (R=Na,K,Rb;X=Cl,Br), in which not only the contribution due to the spin-orbit coupling of the central transition-metal ion but also that of the ligands are included. The calculated results agree well with the available experimental data. The results show that the contribution to the g shift due to the spin-orbit coupling of the ligands is small in RCl: but is about 80% of that of the central transition-metal ion in RBr:. It suggests that the calculation of the g factor in some covalent crystals containing transition-metal ions should prefer the cluster approach over the classical crystal-field model, which accounts for only the contribution due to the spin-orbit coupling of the central transition-metal ion.