First-principles study of the local structure and crystal field of Yb2+ in sodium and potassium halides |
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作者姓名: | 闻军 段昌奎 尹民 Yu.V.Orlovskii 夏上达 章永凡 |
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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 |
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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). |
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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.
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关 键 词: | sodium and potassium halides local coordination structure distortion crystal-field parameters |
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