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

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

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.

Keywords: crystal field spectroscopic YPO₄ ab initio

Received: 23 August 2011
Revised: 09 September 2011
Accepted manuscript online:

PACS:	78.20.Bh	(Theory, models, and numerical simulation)
	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)

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

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

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