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 softwa...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 （Ce^3＋, Pr^3＋, Nd^3＋ and Eu^3＋） 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.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.10874173,10904139,11074315,11074245,11047147,and 11011120083)
文摘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 （Ce^3＋, Pr^3＋, Nd^3＋ and Eu^3＋） 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.
