Nd3+离子掺杂钇氧化物的结构畸变与光谱特性的理论研究

本项目针对稀土Nd3+离子掺杂钇氧化物（Y3Al5O12，Y2O3，YVO4）的结构畸变与光谱的关联性问题，以揭示复杂晶场环境中Nd3+离子能级光谱与辐射跃迁特性为目标，拟开展Nd3+离子掺杂钇氧化物微观晶体结构及稳定性、发光离子在晶格中占据点位与成键特征、Nd3+晶场相互作用与能级分裂光谱、偶极跃迁特性与产生机理等方面的研究。通过使用基于粒子群优化算法的CALYPSO晶体结构预测方法以及基于晶体场理论的最优参数晶场矩阵对角化（WEPMD）方法进行Nd3+离子掺杂钇氧化物的结构性质与Nd3+跃迁特征的创新研究。本项目的研究不仅为探明目前实验尚未观测到的奇异结构、能级数据提供可能的理论参考，而且还为解析稀土掺杂发光晶体的结构与光谱关联性问题提供重要的理论依据，同时为新型激光晶体材料的设计提供思路，这对于促进原子分子物理与凝聚态物理的交叉发展具有重要的科学意义。

This project investigates the correlations between the structural distortions and spectroscopic characteristics of rare-earth Nd3+ ions doped Yttrium Oxides (Y3Al5O12，Y2O3，YVO4), it concretely aims at identifying the complete energy levels and radiative transition properties of Nd3+ in complex crystal-field environment. The main research content of this project includes many aspects: the microstructures and stabilities of Nd3+ ions doped Yttrium Oxides; the characteristics of occupying sites and bonding of the active ions in the crystal lattices; various interactions of the complex crystal-field and energy-level splitting; the emission intensities and mechanism of dipole transitions. Based on the Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) method as well as our developed Well-Established Parametrization Matrix Diagonalization (WEPMD) method, we are motivated to carry out an innovative study of the structural and transition properties for Nd3+ doped Yttrium Oxides, thus revealing the luminescence mechanism and spectral characteristics of active ions in the crystal lattices. This research is not only to explore the unique structural features and energy levels which have not been observed in experiments, but also provides valuable theoretical basis on analyzing the spectral characteristics of rare-earth doped luminescent crystals and the design of new laser crystal materials. This is of great scientific significance to promote the cross-development between atomic-molecular physics and condensed matter physics.