Structural analysis and crystal-field calculations of Nd^(3+) in Gd_x Lu_(1-x) TaO_4(x = 0.85) polycrytalline  

作　　者：高进云 张庆礼 杨华军 周鹏宇 孙敦陆 殷绍唐 何晔 

机构地区：[1]Anhui Provincial Key Laboratory of Photonic Devices and Materials,Anhui Institute of Optics and Fine Mechanics,Chinese Academy of Sciences [2]Graduate School of the Chinese Academy of Sciences [3]China Electronics Technology Group Corporation,No.26 Research Institute

出　　处：《Chinese Physics B》2012年第10期335-344,共10页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant Nos. 90922003,51172236,and 50872135);the Knowledge Innovation Program of the Chinese Academy of Sciences (Grant No. YYYJ-1002)

摘　　要：The crystal structural parameters of Nd ^3＋-doped rare earth orthotantalate Gd x Lu 1 x TaO 4（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 NdO 8 in Gd x Lu 1 x TaO 4,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 Nd ^3＋ are assigned.Finally,the fitting results of free-ions and crystal-field parameters are compared with those already reported for Nd ^3＋：YAlO 3.The results indicate that the free-ion parameters are similar to those of the Nd3＋ in Gdx Lu1-x TaO4 and YAlO 3 hosts,and the crystal-field interaction of Nd^3＋ in Gdx Lu1-x TaO4 is stronger than that in YAlO 3.The crystal structural parameters of Nd ^3＋-doped rare earth orthotantalate Gd x Lu 1 x TaO 4（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 NdO 8 in Gd x Lu 1 x TaO 4,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 Nd ^3＋ are assigned.Finally,the fitting results of free-ions and crystal-field parameters are compared with those already reported for Nd ^3＋：YAlO 3.The results indicate that the free-ion parameters are similar to those of the Nd3＋ in Gdx Lu1-x TaO4 and YAlO 3 hosts,and the crystal-field interaction of Nd^3＋ in Gdx Lu1-x TaO4 is stronger than that in YAlO 3.

关 键 词：rare earth orthotantalate crystal structure optical properties DV-Xα method crystalfield calculations 

分 类 号：O76[理学—晶体学]