Simulation of the f—d transitions of lanthanide ions in YPO4 using quantum-chemical calculations
Simulation of the f—d transitions of lanthanide ions in YPO4 using quantum-chemical calculations
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DOI：
10.1088/1674-1056/21/1/017801
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发表时间：
2012-01
影响因子：
1.7
通讯作者：
Hu Liu-Sen;Wen Jun;Yin Min;X. Shangda
中科院分区：
文献类型：
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作者：
Hu Liu-Sen;Wen Jun;Yin Min;X. Shangda
利用相对论自洽离散变分斯莱特软件包（DV-Xα）的第一性原理计算得到的4f/5d能量和本征矢，构造了一个有效的单电子哈密顿量.从有效哈密顿量出发，得到了稀土离子（Ce 3+，Pr 3+，Nd 3+和Eu 3+）在YPO 4中4f和5d电子的晶体场和自旋轨道相互作用参数，并利用这些参数计算了4fN−4fN− 15 d跃迁.与实验结果的比较表明，所得参数合理，能较好地预测激发光谱。
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.