LiNbO_3晶体中Pr^(3+)离子的配位场能级计算

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

在C3v点群对称场中,运用双层点电荷配位场(DSCPCF)模型计算了LiNbO3晶体中Pr3+离子的40个配位场能级,与实验值相比,其均方根偏差为19.94 cm-1,优于文献值(44.22 cm-1).所得晶体场参数也明显好于文献值,说明双层点电荷模型能更好地拟合实验结果,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.

In C3v point group symmetry, crystal fieled energy levels of Pr^3＋in LiNbO3 were calculated on the basis of DSCPCF model. As compared with the experimental values of crystal field energy levels, the root-mean square standard deviation of 40 energy levels is 19.94 cm^-1 , but the value of literature is 44. 22 cm^-1. This result shows that the DSCPCF model can fit the experimental values of crystal field energy levels better. And the better crystal field parameters were obtained, it is more important to study optical spectra of rare earth ion in C3v symmetry field.