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.
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)
