Simulation of the fben d transitions of lanthanide ions in YPO<sub>4</sub> using quantum-chemical calculations期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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

Authors:	Hu Liu-Sen Wen Jun Yin Min and Xia Shang-Da

Institution:	Department of Physics, University of Science and Technology of China, Hefei 230026, China;Department of Physics, University of Science and Technology of China, Hefei 230026, China;Department of Physics, University of Science and Technology of China, Hefei 230026, China;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-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.

Keywords:	crystal field spectroscopic YPO₄ ab initio

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