掺Gd3+钼酸盐AMoO4 (A=Ca,Sr, Ba,Pb)自旋哈密顿参量的理论计算

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.关键词：AMoO₄ (A=Ca,Sr,Ba,Pb):Gd³⁺晶体')" href="#">AMoO₄ (A=Ca,Sr,Ba,Pb):Gd³⁺晶体自旋哈密顿参量晶体场理论对角化能量矩阵

Theoretical investigation on the spin-Hamiltonian parameters for Gd3+-doped molybdates AMoO4 (A=Ca, Sr, Ba, Pb)

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 A_k (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.