LiNbO_3:Er^(3+)晶体的配位场能级计算  

Computation of Coordination-Field Energy Levels of Er^(3+) in LiNbO_3 Crystal

作　　者：李彩云[1] 王永明[1] 范英芳[2] 

机构地区：[1]武警学院基础部 [2]山西大学分子科学研究所

出　　处：《化学与生物工程》2012年第7期48-50,共3页Chemistry & Bioengineering

基　　金：国家自然科学基金资助项目(30900054;21172089)

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39.84cm-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 tield energy lev- els of Er3＋ in LiNbO3 are calculated. As compared with the experimental values of cr.ystal field energy 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 en- ergy levels, which shows that DSCPCF model can reflect the true situation of interaction of central ion and coor- dination ion,and it has the important function of theoretical directionto study optical spectra of rare earth ion in C3v symmetry field.

关 键 词：LINBO3 ER^3+ 能级计算 C3v对称场 

分 类 号：O741.3[理学—晶体学]