The ${\mathrm{Ce}}^{3+}$-doped YAG crystal has drawn considerable interest because of its important application in the white light-emitting diodes. However, the fundamental understanding of its microstructure is still lacking. In this work, the structural evolution and electronic properties of ${\mathrm{Ce}}^{3+}$-doped YAG crystal are systematically studied on the basis of the density functional theory (DFT) as well as Crystal structure Analysis by Particle Swarm Optimization (CALYPSO) method. A novel stable phase with cage-like structure and ${\mathrm{C}}_{222}$ space group of ${\mathrm{Ce}}^{3+}$-doped YAG crystal has been reported. The calculations of the electronic band structure indicate that the ${\mathrm{Ce}}^{3+}$-doped YAG possesses a conductive character because the Fermi level is crossed through by the conduction band. By analyzing the electronic density of states (DOS), we conclude that the reason of the elimination of the insulated character can be attributed to the impurity ${\mathrm{Ce}}^{3+}$. The bond character between the Ce-O and Y-O are identified by the calculation of the electron localization function (ELF). These results can offer significant information for exploring new rare-earth doped laser materials and also provide useful insights to elucidate some experimental phenomena.

这 ${\mathrm{铈}}^{3+}$掺杂 YAG 晶体因其在白光发光二极管中的重要应用而引起了相当大的兴趣。然而，对其微观结构的基本了解仍然缺乏。在这项工作中，结构演化和电子特性${\mathrm{铈}}^{3+}$基于密度泛函理论（DFT）以及粒子群优化（CALYPSO）方法的晶体结构分析，系统地研究了掺杂YAG晶体。具有笼状结构的新型稳定相和${\mathrm{丙}}_{222}$ 空间群 ${\mathrm{铈}}^{3+}$已经报道了掺杂的 YAG 晶体。电子能带结构的计算表明${\mathrm{铈}}^{3+}$掺杂的 YAG 具有导电特性，因为费米能级被导带穿过。通过分析电子态密度（DOS），我们得出结论，绝缘特性消除的原因可以归因于杂质${\mathrm{铈}}^{3+}$. Ce-O 和 YO 之间的键特性是通过计算电子定位函数 (ELF) 来确定的。这些结果可以为探索新的稀土掺杂激光材料提供重要信息，也为阐明一些实验现象提供有用的见解。