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

作者机构：Department of PhysicsUniversity of Science and Technology of ChinaHefei 230026China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2012年第21卷第1期

页      面：471-475页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

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

主　　题：crystal field spectroscopic YPO4 ab initio 

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.