材料期刊网

The hyperfine structure constant A and the superhyperfine interaction parameters A' and B' of CS2GeF6:Mn4+ are theoretically studied by the cluster approach. The orbital mixing coefficients and the unpaired spin densities in 2s, 2p sigma and 2p pi fluorine orbitals are obtained from the optical spectra and the impurity-ligand distance of the studied system. Based on a uniform scheme, the parameters A, A' and B' (as well as the g factor) are reasonably explained. The results are discussed, and the unpaired spin densities of the 2s, 2p sigma and 2p pi orbitals of the ligand F- are compared with those in previous works.