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Chin. Phys. B, 2013, Vol. 22(6): 067105    DOI: 10.1088/1674-1056/22/6/067105
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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)
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
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.
Keywords:  crystal field parameter      rare earth      X-ray diffraction      Yb3+:RETaO4  
Received:  03 October 2012      Revised:  27 December 2012      Accepted manuscript online: 
PACS:  71.70.Ch (Crystal and ligand fields)  
  61.66.Fn (Inorganic compounds)  
  61.10.-I  
  78.60.-b (Other luminescence and radiative recombination)  
Fund: 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).
Corresponding Authors:  Zhang Qing-Li     E-mail:  zql@aiofm.ac.cn

Cite this article: 

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) 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) 2013 Chin. Phys. B 22 067105

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