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.
部门归属
acad sinica,int ctr mat phys,shenyang 110015,peoples r china.;zheng, wc (reprint author), sichuan univ,dept mat sci,chengdu 610064,peoples r china
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