First-principles study of the local structure and crystal field of Yb2+ in sodium and potassium halides

doi:10.1088/1674-1056/21/3/037102

中国物理B ›› 2012, Vol. 21 ›› Issue (3): 37102-037102.doi: 10.1088/1674-1056/21/3/037102

闻军¹,段昌奎¹,尹民¹,Yu. V. Orlovskii² ³,夏上达¹,章永凡⁴

收稿日期:2011-10-26 修回日期:2011-11-10 出版日期:2012-02-15 发布日期:2012-02-15
通讯作者: 段昌奎,ckduan@ustc.edu.cn E-mail:ckduan@ustc.edu.cn

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. Orlovskii^b)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

Received:2011-10-26 Revised:2011-11-10 Online:2012-02-15 Published:2012-02-15
Contact: uan Chang-Kui,ckduan@ustc.edu.cn E-mail:ckduan@ustc.edu.cn
Supported by:
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/Abstract

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.

Key words: sodium and potassium halides, local coordination structure, distortion, crystal-field parameters

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.Eh (Rare earth metals and alloys) 78.20.-e (Optical properties of bulk materials and thin films) 78.20.Bh (Theory, models, and numerical simulation)

闻军, 段昌奎, 尹民, Yu. V. Orlovskii, 夏上达, 章永凡. [J]. 中国物理B, 2012, 21(3): 37102-037102.

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[J]. Chin. Phys. B, 2012, 21(3): 37102-037102.

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First-principles study of the local structure and crystal field of Yb²⁺ in sodium and potassium halides

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