材料期刊网

The hyperfine structure constant A of central ion and the superhyperfine parameters A' and B' of ligands for CO2+ in LiBaF3, KMgF3, KZnF3 and CsCdF3 are theoretically studied from a cluster approach based on the weak field scheme. The unpaired spin densities for the fluorine 2s, 2p sigma and 2p pi orbitals are quantitatively calculated from the molecular orbital and mixing interaction coefficients based on the cluster approach. The experimental A, A' and B' as well as the g factor for Co2+ in these fluoroperovskites are satisfactorily explained in a uniform way. The results are discussed. (c) 2008 Elsevier B.V. All rights reserved.