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 sp...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.展开更多
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)
文摘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.
