按照零场分裂(ZFS)的三阶微扰理论和叠加晶场模型, 建立了ZFS参量D与CsCdF3:Cr3+晶格结构之间的定量关系; 同时考虑了晶格畸变和Cd2+空位对零场分裂参量D的贡献, 计算了CsCdF3:Cr3+晶体的零场分裂参量D, 计算结果与实验符合甚好. 证明了晶格畸变和Cd2+空位的存在; 同时得到包围Cr3+离子的F-离子向中心Cr3+离子分别移动X1=0.00291nm, X2=0.001nm, X3=0.00262nm. CsCdF3:Cr3+晶体基态的ZFS主要来自Cd2+空位, 但晶格畸变的贡献是不能忽略的.
The quantificational relationship between EPR zero-field splitting parameter D and structure parameters of Cr3+ vacancy centre in CsCdF3:Cr3+ crystals was established according to the superposition model and third-order perturbation theory. The existence of Cd2+ vacancy and the lattice distortion were verified. Meanwhile, F- ion moving toward the central Cr3+ ion by X1=0.00291nm, X2=0.001nm, X3=0.00262nm was obtained. Good agreement between the theoretical results and the experimental values shows that the assumption of the Cd2+ vacancy and the lattice distortion is reasonable. Although the main of source of the tetragonal crystal field comes from the Cd2+ vacancy caused by the charge compensation, the contribution of the lattice distortion can not be neglected.
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