| First-principles study of the local structure and crystal field of Yb2＋ in sodium and potassium halides |
| |
| 引用本文： | 闻军,段昌奎,尹民,Yu.V.Orlovskii,夏上达,章永凡.First-principles study of the local structure and crystal field of Yb2＋ in sodium and potassium halides[J].中国物理 B,2012(3):349-354. |
| |
| 作者姓名： | 闻军 段昌奎 尹民 Yu.V.Orlovskii 夏上达 章永凡 |
| |
| 作者单位： | Department of Physics,University of Science and Technology of China;Prokhorov General Physics Institute RAS,38 Vavilov st.,Moscow 119991,Russia;Institute of Physics,University of Tartu,Riia 142,Tartu 51014,Estonia;Department of Chemistry,Fuzhou University |
| |
| 基金项目： | 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）, and the European Social Fund （Grant No. MTT50）. |
| |
| 摘 要： | The local coordination structures around the doping Yb 2+ 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 Yb 2+ were calculated to study the effect of the doping on the local coordination structures of Yb 2+.Using the calculated local structures,we obtained the crystal-field parameters for the Yb 2+ 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 |
| 本文献已被 CNKI 维普 等数据库收录！ |
|
