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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 |
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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 4fN-4fN-15d transition. Comparison with experiments shows that the obtained parameters are reasonable and the excitation spectra can be well predicted.
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Received: 23 August 2011
Revised: 09 September 2011
Accepted manuscript online:
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PACS:
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78.20.Bh
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(Theory, models, and numerical simulation)
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78.40.-q
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(Absorption and reflection spectra: visible and ultraviolet)
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71.10.-w
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(Theories and models of many-electron systems)
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71.20.Eh
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(Rare earth metals and alloys)
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Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10874173, 10904139, 11074315, 11074245, 11047147, and 11011120083). |
Cite this article:
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 2012 Chin. Phys. B 21 017801
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