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Chin. Phys. B, 2012, Vol. 21(1): 017801    DOI: 10.1088/1674-1056/21/1/017801
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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
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.
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).

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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