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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A2 (R0), A4 (R0)和A6 (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.In this paper the spin-Hamiltonian parameters, g factors g//, g⊥ and zero-field splittings b20, b40, b44, b60, b64, for Gd3+ ion in molybdates AMoO4 (A=Ca, Sr, Ba, Pb) are calculated by a diagonalization (of energy matrix) method based on one-electron crystal field mechanism. The crystal field parameters in the matrix are calculated from the superposition model. The results indicate that seven calculated spin-Hamiltonian parameters are in good agreement with the experimental values by using only three reasonable adjustable parameters (i.e., the intrinsic parameters Ak (R0), where k=2, 4, 6, in the superposition model). It is shown that the diagonalization method can be used to calculate and explain the spin-Hamiltonian parameters of Gd3+ ion in crystals. The results are discussed.
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Keywords:
- AMoO4 (A=Ca,Sr,Ba,Pb): Gd3+ crystal/
- spin-Hamiltonian parameters/
- crystal-field theory/
- diagonalization method
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