中国物理B ›› 2013, Vol. 22 ›› Issue (6): 67105-067105.doi: 10.1088/1674-1056/22/6/067105

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Calculating Hamiltonian parameters for Yb3+ in a low-symmetry lattice site, and fitting the structure and levels of Yb3+:RETaO4 (RE=Gd, Y, and Sc)

张庆礼, 宁凯杰, 丁丽华, 刘文鹏, 孙敦陆, 江海河, 殷绍唐   

  1. The Key Laboratory of Photonic Devices and Materials of Anhui Province, Anhui Institute of Optics and Fine Mechanics,Chinese Academy of Sciences, Hefei 230031, China
  • 收稿日期:2012-10-03 修回日期:2012-12-27 出版日期:2013-05-01 发布日期:2013-05-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 90922003, 51172236, and 50872135) and the Knowledge Innovation Program of the Chinese Academy of Sciences (Grant No. YYYJ-1002).

Calculating Hamiltonian parameters for Yb3+ in a low-symmetry lattice site, and fitting the structure and levels of Yb3+:RETaO4 (RE=Gd, Y, and Sc)

Zhang Qing-Li (张庆礼), Ning Kai-Jie (宁凯杰), Ding Li-Hua (丁丽华), Liu Wen-Peng (刘文鹏), Sun Dun-Lu (孙敦陆), Jiang Hai-He (江海河), Yin Shao-Tang (殷绍唐)   

  1. The Key Laboratory of Photonic Devices and Materials of Anhui Province, Anhui Institute of Optics and Fine Mechanics,Chinese Academy of Sciences, Hefei 230031, China
  • Received:2012-10-03 Revised:2012-12-27 Online:2013-05-01 Published:2013-05-01
  • Contact: Zhang Qing-Li E-mail:zql@aiofm.ac.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 90922003, 51172236, and 50872135) and the Knowledge Innovation Program of the Chinese Academy of Sciences (Grant No. YYYJ-1002).

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摘要： An iterative method is used to find the values of the Hamiltonian parameters for Yb3+ in a given low-symmetry crystalline site. Samples of Yb3+:RETaO4 (RE=Gd, Y, and Sc) were prepared and their structures were determined. Based on the obtained structure data, their orbital-spin parameters and crystal field parameters were fitted by the superposition model (SM). Using the crystal field parameters obtained by the SM fitting as the initial parameters, the Hamiltonian parameters were fitted iteratively. The calculated and experimental energy levels for Yb3+:RETaO4 are consistent, and the maximal mean-root-square deviation is only 2.84 cm-1, indicating that the method is effective to determine the Hamiltonian parameters of Yb3+ in low-symmetry crystalline sites.

关键词: crystal field parameter, rare earth, X-ray diffraction, Yb3+:RETaO4

Abstract: An iterative method is used to find the values of the Hamiltonian parameters for Yb3+ in a given low-symmetry crystalline site. Samples of Yb3+:RETaO4 (RE=Gd, Y, and Sc) were prepared and their structures were determined. Based on the obtained structure data, their orbital-spin parameters and crystal field parameters were fitted by the superposition model (SM). Using the crystal field parameters obtained by the SM fitting as the initial parameters, the Hamiltonian parameters were fitted iteratively. The calculated and experimental energy levels for Yb3+:RETaO4 are consistent, and the maximal mean-root-square deviation is only 2.84 cm-1, indicating that the method is effective to determine the Hamiltonian parameters of Yb3+ in low-symmetry crystalline sites.

Key words: crystal field parameter, rare earth, X-ray diffraction, Yb3+:RETaO4

中图分类号:  (Crystal and ligand fields)

  • 71.70.Ch
61.66.Fn (Inorganic compounds) 78.60.-b (Other luminescence and radiative recombination)