First-principles study of the local structure and crystal field of Yb^(2+) in sodium and potassium halides  

作　　者：闻军 段昌奎 尹民 Yu.V.Orlovskii 夏上达 章永凡 

机构地区：[1]Department of Physics,University of Science and Technology of China [2]Prokhorov General Physics Institute RAS,38 Vavilov st.,Moscow 119991,Russia [3]Institute of Physics,University of Tartu,Riia 142,Tartu 51014,Estonia [4]Department of Chemistry,Fuzhou University

出　　处：《Chinese Physics B》2012年第3期349-354,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant Nos. 11074315, 11074245, 90922022, and 11111120060);the Russian Foundation for Basic Research (Grant No. 11-02-91152);the European Social Fund (Grant No. MTT50)

摘　　要：The local coordination structures around the doping Yb2＋ ions in sodium and potassium halides were calculated by using the first-principles supercell model. Both the cases with and without the charge compensation vacancy in the local environment of the doping Yb2＋ were calculated to study the effect of the doping on the local coordination structures of Yb2＋. Using the calculated local structures, we obtained the crystal-field parameters for the Yb2＋ ions doped in sodium and potassium halides by a method based on the combination of the quantum-chemical calculations and the effective Hamiltonian method. The calculated crystal-field parameters were analyzed and compared with the fitted results.The local coordination structures around the doping Yb2＋ ions in sodium and potassium halides were calculated by using the first-principles supercell model. Both the cases with and without the charge compensation vacancy in the local environment of the doping Yb2＋ were calculated to study the effect of the doping on the local coordination structures of Yb2＋. Using the calculated local structures, we obtained the crystal-field parameters for the Yb2＋ ions doped in sodium and potassium halides by a method based on the combination of the quantum-chemical calculations and the effective Hamiltonian method. The calculated crystal-field parameters were analyzed and compared with the fitted results.

关 键 词：sodium and potassium halides local coordination structure DISTORTION crystal-field parameters 

分 类 号：O611.3[理学—无机化学]