Simulation of the f–d transitions of lanthanide ions in YPO4 using quantum-chemical calculations

doi:10.1088/1674-1056/21/1/017801

中国物理B ›› 2012, Vol. 21 ›› Issue (1): 17801-017801.doi: 10.1088/1674-1056/21/1/017801

Simulation of the f–d transitions of lanthanide ions in YPO₄ using quantum-chemical calculations

胡流森, 闻军, 尹民, 夏上达

Department of Physics, University of Science and Technology of China, Hefei 230026, China

收稿日期:2011-08-23 修回日期:2011-09-09 出版日期:2012-01-15 发布日期:2012-01-20
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10874173, 10904139, 11074315, 11074245, 11047147, and 11011120083).

Simulation of the f–d transitions of lanthanide ions in YPO₄ using quantum-chemical calculations

Hu Liu-Sen(胡流森), Wen Jun(闻军)^†, Yin Min(尹民), and Xia Shang-Da(夏上达)

Department of Physics, University of Science and Technology of China, Hefei 230026, China

Received:2011-08-23 Revised:2011-09-09 Online:2012-01-15 Published:2012-01-20
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10874173, 10904139, 11074315, 11074245, 11047147, and 11011120083).

摘要/Abstract

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 (Ce³⁺, Pr³⁺, Nd³⁺ and Eu³⁺⁾ doped in YPO₄, and these parameters were used to calculate the 4f^N-4f^N-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

Abstract: 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-X$\alpha$). From the effective Hamiltonian, we obtained the crystal-field and spin-orbit interaction parameters for the 4f and 5d electrons of lanthanide ions (Ce³⁺, Pr³⁺, Nd³⁺ and Eu³⁺⁾ doped in YPO₄, and these parameters were used to calculate the 4f^N-4f^N-15d transition. Comparison with experiments shows that the obtained parameters are reasonable and the excitation spectra can be well predicted.

Key words: crystal field, spectroscopic, YPO₄, ab initio

中图分类号: (Theory, models, and numerical simulation)

78.20.Bh

78.40.-q (Absorption and reflection spectra: visible and ultraviolet) 71.10.-w (Theories and models of many-electron systems) 71.20.Eh (Rare earth metals and alloys)

胡流森, 闻军, 尹民, 夏上达. Simulation of the f–d transitions of lanthanide ions in YPO₄ using quantum-chemical calculations[J]. 中国物理B, 2012, 21(1): 17801-017801.

Hu Liu-Sen(胡流森), Wen Jun(闻军), Yin Min(尹民), and Xia Shang-Da(夏上达) . Simulation of the f–d transitions of lanthanide ions in YPO₄ using quantum-chemical calculations[J]. Chin. Phys. B, 2012, 21(1): 17801-017801.

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Simulation of the f–d transitions of lanthanide ions in YPO₄ using quantum-chemical calculations

Simulation of the f–d transitions of lanthanide ions in YPO₄ using quantum-chemical calculations

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