中国物理B ›› 2012, Vol. 21 ›› Issue (10): 106103-106103.doi: 10.1088/1674-1056/21/10/106103

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Structural analysis and crystal-field calculations of Nd3+ in GdxLu1-xTaO4 (x=0.85) polycrytalline

高进云a b, 张庆礼a, 杨华军, 周鹏宇a b, 孙敦陆a b, 殷绍唐a, 何晔a   

  1. a Anhui Provincial Key Laboratory of Photonic Devices and Materials, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China;
    b Graduate School of the Chinese Academy of Sciences, Beijing 100049, China;
    c China Electronics Technology Group Corporation, No. 26 Research Institute, Chongqing 400060, China
  • 收稿日期:2012-02-17 修回日期:2012-05-04 出版日期:2012-09-01 发布日期:2012-09-01
  • 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).

Structural analysis and crystal-field calculations of Nd3+ in GdxLu1-xTaO4 (x=0.85) polycrytalline

Gao Jin-Yun (高进云)a b, Zhang Qing-Li (张庆礼)a, Yang Hua-Jun (杨华军), Zhou Peng-Yu (周鹏宇)a b, Sun Dun-Lu (孙敦陆)a b, Yin Shao-Tang (殷绍唐)a, He Ye (何晔)a   

  1. a Anhui Provincial Key Laboratory of Photonic Devices and Materials, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China;
    b Graduate School of the Chinese Academy of Sciences, Beijing 100049, China;
    c China Electronics Technology Group Corporation, No. 26 Research Institute, Chongqing 400060, China
  • Received:2012-02-17 Revised:2012-05-04 Online:2012-09-01 Published:2012-09-01
  • 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).

摘要: The crystal structural parameters of Nd3+-doped rare earth orthotantalate GdxLu1-xTaO4 (x=0.85) are determined by applying the Rietveld refinement to its X-ray diffraction, and its emission and excitation spectra at 77 K are analysed. The relativistic model of ab-initio self-consistent DV-Xα method, which is applied to the cluster NdO8 in GdxLu1-xTaO4, and the effective Hamiltonian model are used to investigate its spin-orbit and crystal-field parameters. The free-ions and crystal-field parameters are fitted to the experimental energy levels at 77 K with a root-mean-square deviation of 14.92 cm-1. According to the crystal-field calculations, 96 levels of Nd3+ are assigned. Finally, the fitting results of free-ions and crystal-field parameters are compared with those already reported for Nd3+:YAlO3. The results indicate that the free-ion parameters are similar to those of the Nd3+ in GdxLu1-xTaO4 and YAlO3 hosts, and the crystal-field interaction of Nd3+ in GdxLu1-xTaO4 is stronger than that in YAlO3.

关键词: rare earth orthotantalate, crystal structure, optical properties, DV-Xα method, crystal-field calculations

Abstract: The crystal structural parameters of Nd3+-doped rare earth orthotantalate GdxLu1-xTaO4 (x=0.85) are determined by applying the Rietveld refinement to its X-ray diffraction, and its emission and excitation spectra at 77 K are analysed. The relativistic model of ab-initio self-consistent DV-Xα method, which is applied to the cluster NdO8 in GdxLu1-xTaO4, and the effective Hamiltonian model are used to investigate its spin-orbit and crystal-field parameters. The free-ions and crystal-field parameters are fitted to the experimental energy levels at 77 K with a root-mean-square deviation of 14.92 cm-1. According to the crystal-field calculations, 96 levels of Nd3+ are assigned. Finally, the fitting results of free-ions and crystal-field parameters are compared with those already reported for Nd3+:YAlO3. The results indicate that the free-ion parameters are similar to those of the Nd3+ in GdxLu1-xTaO4 and YAlO3 hosts, and the crystal-field interaction of Nd3+ in GdxLu1-xTaO4 is stronger than that in YAlO3.

Key words: rare earth orthotantalate, crystal structure, optical properties, DV-Xα method, crystal-field calculations

中图分类号:  (Structure of specific crystalline solids)

  • 61.66.-f
31.15.A- (Ab initio calculations) 71.70.Ch (Crystal and ligand fields) 75.10.Dg (Crystal-field theory and spin Hamiltonians)