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采用基于单电子晶体场机制的对角化能量矩阵方法,计算了Gd3+在钼酸盐AMoO4(A=Ca,Sr,Ba,Pb)晶体中的自旋哈密顿参量(g因子g//,g⊥和零场分裂b20,b40,b44,b60,b64).矩阵中的晶体场参量采用重叠模型计算.计算结果显示,应用三个合理的可调参量[即重叠模型中的内禀参量2(R0),4(R0)和6(R0)],计算的七个自旋哈密顿参量与实验结果符合甚好,表明该方法可用于计算或解释Gd3+在晶体中的自旋哈密顿参量.
The spin Hamiltonian of Gd3 + in the molybdate AMoO4 (A = Ca, Sr, Ba, Pb) crystal was calculated using the diagonal energy matrix method based on the single-electron crystal field mechanism (g factor g //, g ⊥ and zero-field splitting b20, b40, b44, b60, b64). The crystal field parameters in the matrix are calculated using an overlay model.The calculated results show that using three reasonable tunable parameters [ie, intrinsic intrinsic parameter 重2 (R0), 4 (R0) and 6 (R0)], the calculated spin-Hamiltonian parameters agree well with the experimental results, indicating that this method can be used to calculate or explain the spin Hamiltonian of Gd3 + Parameter.