Investigations on the superhyperfine parameters for Cr3+ in the fluorides

摘要

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, $ 2{text{p}}_{sigma } $ and $ 2{text{p}}_{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, 2pσ and 2pπ orbitals of the ligand F? are also compared with those in the previous works.