Superposition model (SPM) analysis of zero-field splitting parameters of Mn2+ doped ZnAl2S4 crystal Original Research Article

In this study, superposition model (SPM) is employed to investigate the local environment around the different Mn2+ centers in ZnAl2S4 spinel. Using SPM and crystallographic data, the zero-field splitting (ZFS) parameters b20, b40, and b43 are calculated for Mn2+ at the B-site (with local symmetry D3d), whereas b40 and b44 for the A-site (Td). The lattice relaxation due to Mn2+ impurities is analyzed in terms of the bonding lengths and the angles between the Mn–S bond and the crystallographic axis [1 1 1]. Our SPM analysis of ZFS parameters indicates that satisfactory agreement can be achieved between the theoretical and the experimental results. Additional structural information about Mn2+ impurity centers is also obtained.