Thermodynamic properties, electronic structures and spectroscopic properties of defects and Ce³⁺ in Y₂O₃ are studied by using the hybrid density functional theory associated with multi-reference configuration interaction ab-initio calculations. Thermodynamic transition energy levels of the easily generated oxygen vacancies in the host are analyzed according to HSE06-calculated formation energies, which may be conducive to interpretations of the persistent luminescence (PersL) of Y₂O₃-based phosphors. Besides, the locations of impurity states (caused by V_O and Ce³⁺) in energy bands are obtained from derived density of states. Moreover, energies and oscillator strengths of 4f₁ → 5d₁₋₅ transitions of Ce³⁺ ions (at Y1 and Y2 sites) calculated from the CASSCF/CASPT2/RASSI−SO method agree reasonably well with experimental excitation spectra of Y₂O₃: Ce³⁺ phosphors, achieving the assignment of excitation spectra. The presented calculations can be applied to identify luminescent centers in Ce³⁺-doped phosphors and reveals possible native defects and their roles in the PersL of phosphors.

利用混合密度泛函理论与多参考构型相互作用从头算技术，研究了Y ₂ O ₃中缺陷和Ce ^3+的热力学性质，电子结构和光谱性质。根据HSE06计算的形成能分析主体中容易产生的氧空位的热力学跃迁能级，这可能有助于解释基于Y ₂ O ₃的磷光体的持久发光（PersL）。此外，杂质态的位置（由V _O和Ce ³⁺引起）能量带中的）是从导出的状态密度获得的。此外，由CASSCF / CASPT2 / RASSI-SO方法计算得到的Ce ³⁺离子（在Y1和Y2处）的4f ₁ →5d ₁₋₅跃迁的能量和振子强度与Y ₂ O _3的实验激发光谱相当吻合：Ce ³⁺荧光粉，实现激发光谱的分配。所提出的计算可用于识别掺Ce ^3+的磷光体中的发光中心，并揭示可能的天然缺陷及其在磷光体PersL中的作用。