材料期刊网

The superhyperfine parameters A' and B' for Cr3+ ions in K2NaGaF6, K2NaCrF6, KMgF3 and CsCdF3 are theoretically studied from the cluster approach. In the present treatments, the orbital admixture coefficients and the unpaired spin densities in 2s, 2p(sigma) and 2p(pi)2 fluorine orbitals are obtained in a uniform way. The experimental A' and B' are reasonably explained, and the unpaired spin densities for the 2s, 2ps and 2p pi orbitals of the ligand F- are also compared with those in the previous works.