材料期刊网

In this paper. the intrinsic zero-field splitting parameter b2BAR of the superposition model for a crystal of Cs3ZnCl5:Mn2+ has been calculated from the spin-orbit coupling mechanism, relativistic mechanism, and covalency and overlap mechanism. The result is close to that obtained from the observed zero-field splitting and X-ray diffraction data for Cs3ZnCl5 and the small discrepancy between calculation and experiment is discussed. It appears that there are several mechanisms which contribute to the zero-field splitting of Mn2+ in Cs3ZnCl5, and, hence, the intrinsic parameter b2BAR involves cancellation effects among these competing mechanisms.