|
|||||
|
|
First-principles study of the local structure and crystal field of Yb2+ in sodium and potassium halides |
|
| Authors: | Wen Jun Duan Chang-Kui Yin Min Yu V Orlovskii Xia Shang-Da and Zhang Yong-Fan |
| Institution: | Department of Physics, University of Science and Technology of China, Hefei 230026, China;Department of Physics, University of Science and Technology of China, Hefei 230026, China;Department of Physics, University of Science and Technology of China, Hefei 230026, 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 Physics, University of Science and Technology of China, Hefei 230026, China;Department of Chemistry, Fuzhou University, Fuzhou 350002, China |
| Abstract: | 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. |
| Keywords: | sodium and potassium halides local coordination structure distortion crystal-field parameters |
| 点击此处可从《中国物理 B》浏览原始摘要信息 | |
| 点击此处可从《中国物理 B》下载免费的PDF全文 | |