Simulation of the fben d transitions of lanthanide ions in YPO4 using quantum-chemical calculations |
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Authors: | Hu Liu-Sen Wen Jun Yin Min Xia Shang-Da |
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Affiliation: | 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 |
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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-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 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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Keywords: | crystal field spectroscopic YPO4 ab initio |
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