Theoretical study of the VUV spectroscopy of Ce^(3+) and Tb^(3+) in BaBPO_5 crystal using an empirical-ab initio hybrid method  

作　　者：胡流森 闻军 夏上达 尹民 

机构地区：[1]Department of Physics, School of Physics, University of Science and Technology of China

出　　处：《Journal of Rare Earths》2010年第6期899-902,共4页稀土学报（英文版）

基　　金：Project supported by National Natural Science Foundation of China (10774140, 10874173, 11074245, 11011120083);Foundation of the Education Committee of Chongqing (KJ090523);the Knowledge Innovation Project of the Chinese Academy of Sciences (KJCX2-YW-M11);the Special Foundation for Talents of Anhui Province, China (2007Z021)

摘　　要：The f-d transition of Ce3+ and Tb3+ in BaBPO5 was studied theoretically using the parametric Hamiltonian model. In order to overcome the difficulty in determining many of the parameter values, we adopted the model-space effective Hamiltonian method to determine the crystal-field parameters and spin-orbit parameters values. The method made use of the energies and eigenvectors, which were obtained from an ab initio calculation using the relativistic self-consistent discrete variational Slater software package (DV-Xα). Other parameters, which were less dependent on host crystals, were taken from published data. The calculated values of parameters were reasonable, and the energy-levels and f-d transition spectra agreed reasonably well with the measured excitation spectra of 5d-4f emission.The f-d transition of Ce3+ and Tb3+ in BaBPO5 was studied theoretically using the parametric Hamiltonian model. In order to overcome the difficulty in determining many of the parameter values, we adopted the model-space effective Hamiltonian method to determine the crystal-field parameters and spin-orbit parameters values. The method made use of the energies and eigenvectors, which were obtained from an ab initio calculation using the relativistic self-consistent discrete variational Slater software package (DV-Xα). Other parameters, which were less dependent on host crystals, were taken from published data. The calculated values of parameters were reasonable, and the energy-levels and f-d transition spectra agreed reasonably well with the measured excitation spectra of 5d-4f emission.

关 键 词：crystal field SPECTROSCOPIC BaBPO5 DV-Xα ab initio rare earths 

分 类 号：O734[理学—晶体学]