LiNbO3:Er3+晶体的配位场能级计算

摘要

选用两种配位场理论模型(双层点电荷配位场模型和点电荷配位场模型)计算了C3v对称场中LiNbO3:Er3+晶体的48个配位场能级,计算的均方根偏差分别为37.42cm-1和39.84 cm-1.双层点电荷配位场模型计算的晶体场参数B6m值也明显好于点电荷配位场模型,说明该模型能更好地反映中心离子和配体之间相互作用的真实情况,可为研究C3v对称场中稀土离子的光谱特性提供一定的理论指导.%On the basis of DSCPCF model and PCF model,C3v,point group symmetry crystal field energy levels of Er3+ in LiNbO3 are calculated.As compared with the experimental values of crystal fieldenergy levels,the root-mean-square standard deviation of 48 energy levels is 37.42 cm-1 and 39.84 cm-1,respectively.And DSCPCF model obtains the better crystal field parameters B6m and the better calculated values of crystal field energy levels,which shows that DSCPCF model can reflect the true situation of interaction of central ion and coordination ion,and it has the important function of theoretical direction to study optical spectra of rare earth ion in C3v,symmetry field.