Simulation of the f-d transitions of lanthanide ions in YPO_4 using quantum-chemical calculations  

作　　者：Hu Liu-Sen Wen Jun Yin Min Xia Shang-Da 胡流森;闻军;尹民;夏上达(Department of Physics,University of Science and Technology of China,Hefei 230026,China)

机构地区：[1]Department of Physics,University of Science and Technology of China,Hefei 230026,China

出　　处：《Chinese Physics B》2012年第1期471-475,共5页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.10874173,10904139,11074315,11074245,11047147,and 11011120083)

摘　　要：We constructed an effective one-electron Hamiltonian by using the 4f/5d energies and eigenvectors obtained from the first-principles calculation with the relativistic self-consistent discrete variational Slater software package （DV-Xα）. From the effective Hamiltonian, we obtained the crystal-field and spin-orbit interaction parameters for the 4f and 5d electrons of lanthanide ions （Ce^3＋, Pr^3＋, Nd^3＋ and Eu^3＋） doped in YPO4, and these parameters were used to calculate the 4fN-4fN- 15d transition. Comparison with experiments shows that the obtained parameters are reasonable and the excitation spectra can be well predicted.We constructed an effective one-electron Hamiltonian by using the 4f/5d energies and eigenvectors obtained from the first-principles calculation with the relativistic self-consistent discrete variational Slater software package （DV-Xα）. From the effective Hamiltonian, we obtained the crystal-field and spin-orbit interaction parameters for the 4f and 5d electrons of lanthanide ions （Ce^3＋, Pr^3＋, Nd^3＋ and Eu^3＋） doped in YPO4, and these parameters were used to calculate the 4fN-4fN- 15d transition. Comparison with experiments shows that the obtained parameters are reasonable and the excitation spectra can be well predicted.

关 键 词：crystal field SPECTROSCOPIC YPO4 ab initio 

分 类 号：O562.3[理学—原子与分子物理]