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

doi:10.1088/1674-1056/21/10/106103

Abstract The crystal structural parameters of Nd³⁺-doped rare earth orthotantalate Gd_xLu_1-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 Gd_xLu_1-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 Gd_xLu_1-xTaO₄ and YAlO₃ hosts, and the crystal-field interaction of Nd³⁺ in Gd_xLu_1-xTaO₄ is stronger than that in YAlO₃.

Keywords: rare earth orthotantalate crystal structure optical properties DV-Xα method crystal-field calculations

Received: 17 February 2012
Revised: 04 May 2012
Accepted manuscript online:

PACS:	61.66.-f	(Structure of specific crystalline solids)
	31.15.A-	(Ab initio calculations)
	71.70.Ch	(Crystal and ligand fields)
	75.10.Dg	(Crystal-field theory and spin Hamiltonians)

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:

Gao Jin-Yun (高进云), Zhang Qing-Li (张庆礼), Yang Hua-Jun (杨华军), Zhou Peng-Yu (周鹏宇), Sun Dun-Lu (孙敦陆), Yin Shao-Tang (殷绍唐), He Ye (何晔) Structural analysis and crystal-field calculations of Nd³⁺ in Gd_xLu_1-xTaO₄ (x=0.85) polycrytalline 2012 Chin. Phys. B 21 106103

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

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Structural analysis and crystal-field calculations of Nd³⁺ in Gd_xLu_1-xTaO₄ (x=0.85) polycrytalline