Ab initio calculation of electronic structures and 4f-5d transitions of some rare earth ions doped in crystal YPO_4  

作　　者：王达君 夏上达 尹民 

机构地区：[1]Hefei National Laboratory for Physical Sciences at the Microscale [2]Department of Physics, University of Science and Technology of China

出　　处：《Journal of Rare Earths》2008年第3期439-442,共4页稀土学报（英文版）

基　　金：the National Natural Science Foundation of China (50332050 and 10474092);Specialized Research Fund for the Doc-toral Program of Higher Education (20060358054)

摘　　要：The ab initio self-consistent DV-Xa （discrete variational Xa） method was used in its relativistic and spin-polarized model to investigate the ground-state electronic structttres of the crystal YPO4 and YPO4：RE^3＋ （RE=Ce, Pr and Sm） and f-d transition energies of the lattice. The calculation was performed on the clusters Y5P10O32 and REY4P10O32 embedded in a microcrystal containing about 1500 ions, respectively. The ground-state calculation provided the locations of the 4f and 5d crystal-field one-electron levels of RE^3＋ relative to the valence and conduction bands of host, the curve of total and the partial density of states, and the corresponding occupation numbers, etc. Especially, the transition-state calculation was performed to obtain the 4f→5d transition energies of RE^3＋ in comparison to the experimental observations. The lattice relaxation caused by the dopant ion RE3＋ was discussed based on the total energy calculation and the transition-state calculation of the f-d transition energies.The ab initio self-consistent DV-Xa （discrete variational Xa） method was used in its relativistic and spin-polarized model to investigate the ground-state electronic structttres of the crystal YPO4 and YPO4：RE^3＋ （RE=Ce, Pr and Sm） and f-d transition energies of the lattice. The calculation was performed on the clusters Y5P10O32 and REY4P10O32 embedded in a microcrystal containing about 1500 ions, respectively. The ground-state calculation provided the locations of the 4f and 5d crystal-field one-electron levels of RE^3＋ relative to the valence and conduction bands of host, the curve of total and the partial density of states, and the corresponding occupation numbers, etc. Especially, the transition-state calculation was performed to obtain the 4f→5d transition energies of RE^3＋ in comparison to the experimental observations. The lattice relaxation caused by the dopant ion RE3＋ was discussed based on the total energy calculation and the transition-state calculation of the f-d transition energies.

关 键 词：YPO4： RE^3＋  DV-Xa transition state embedded cluster rare earths 

分 类 号：TG146.45[一般工业技术—材料科学与工程]