基于第一性原理和参数化模型的稀土发光材料研究-凝聚态物理专业论文.docxVIP

Abs Abstract IV IV CaF2 and Cs2NaYCl6, C4v in KY3F10 and D2 in YAG. We systematically analyzed the results on crystal-field parameters in various symmetry groups. The numbers of crystal-field parameters were related to the groups and symmetry. Our results were consistent with the prediction by group theory in the number of parameters and symbols of crystal-field parameters. In addition, we also compared our calculated parameters with those reported in the literature. The accuracy of our parameters was in a reasonable range and our parameters were close to those by fitting. In Chapter 4, we calculated crystal-field parameters and spin-orbit coupling parameter of Ce3+, Pr3+, Nd3+, Eu3+ in YPO4 crystal and Ce3+, Tb3+ in BaBPO5 crystal. Our calculations showed that the parameters calculated by module space method of lanthanides were consistent with the expected trend, that was, the crystal-field parameters decreased while spin-orbit coupling parameters increased with the nuclear charge. Furthermore, we used atomic parameters in literatures and the calculated parameters to reconstruct the Hamiltonian of lanthanide ions and calculated the eigen value energy levels and eigen states. By calculating the transition matrix elements, we simulated the absorption spectra of lanthanide ions, and compared with the excitation spectra. Using this method, we found that our calculation was quite consistent with the experimental spectra. We also found that the strengths of spin allowed and spin forbidden transitions were close to those in experiment. In Chapter 5, we calculated excited state absorption spectrum of Yb2+ in SrCl2. By comparing the calculated spectrum with the experimental spectrum, we might speculate the changes of bond lengths of rare earth ions when they transitioned from 4fN configuration to 4fN-15d configuration. In Chapter 6, we calculated f-d transition spectra of Er3+ in different crystals such as CaF2, LiYF4 and Cs2NaYCl6. We studied dependency of f-d transiti