LiNbO_3晶体中Nd^(3+)离子的配位场能级计算

Computation of coordination-field energy levels of Nd^(3+) in LiNbO_3 crystal

运用双层点电荷配位场模型和点电荷模型计算了C3v对称场中LiNbO3∶Nd3+晶体的52个配位场能级,2种模型计算的均方根偏差分别为49.32和62.75cm-1.双层点电荷模型的拟合结果与实验结果更吻合,计算所得晶体场参数B6m值也明显好于点电荷模型,说明双层点电荷模型能够更好地反映中心离子和配体之间相互作用的真实情况,这对于研究C3v对称场中稀土离子的光谱特性具有非常重要的意义.

On the basis of DSCPCF and PCF model, crystal field energy levels of Nd3＋ in LiNbO3 with C3v point group symmetry were calculated. As compared with the experimental values of crystal field energy levels, the rootmean-square standard deviation of 52 energy levels is 49.32 and 62.75 cm-1 rspecially, for two models. The DSCPCF model obtained the better crystal field parameters B6m and crystal field energy levels, this shows that DSCPCF model can reflect the true situation of interaction of central ion and coordination ion, it is proper to study optical spectra of rare earth ion in C3v symmetry field.