| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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First-principles study of the local structure and crystal field of Yb2+ in sodium and potassium halides |
| Wen Jun(闻军)a), Duan Chang-Kui(段昌奎)a)†, Yin Min(尹民)a), Yu. V. Orlovskiib)c), Xia Shang-Da(夏上达)a), and Zhang Yong-Fan(章永凡)d) |
a. Department of Physics, University of Science and Technology of China, Hefei 230026, China;
b. Prokhorov General Physics Institute RAS, 38 Vavilov st., Moscow 119991, Russia;
c. Institute of Physics, University of Tartu, Riia 142, Tartu 51014, Estonia;
d. Department of Chemistry, Fuzhou University, Fuzhou 350002, China |
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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.
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Received: 26 October 2011
Revised: 10 November 2011
Accepted manuscript online:
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PACS:
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Eh
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(Rare earth metals and alloys)
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78.20.-e
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(Optical properties of bulk materials and thin films)
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78.20.Bh
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(Theory, models, and numerical simulation)
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| Fund: 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). |
Corresponding Authors:
uan Chang-Kui,ckduan@ustc.edu.cn
E-mail: ckduan@ustc.edu.cn
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Cite this article:
Wen Jun(闻军), Duan Chang-Kui(段昌奎), Yin Min(尹民), Yu. V. Orlovskii, Xia Shang-Da(夏上达), and Zhang Yong-Fan(章永凡) First-principles study of the local structure and crystal field of Yb2+ in sodium and potassium halides 2012 Chin. Phys. B 21 037102
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