Investigation of the microstructure and electronic features for Ce3+-doped YAG crystal: A first-principle study
Investigation of the microstructure and electronic features for Ce3+-doped YAG crystal: A first-principle study
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Ce3 掺杂 YAG 晶体的微观结构和电子特征研究：第一性原理研究
DOI：
10.1016/j.commatsci.2021.110762
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发表时间：
2021-12
影响因子：
3.3
通讯作者：
Yuanyuan Jin
中科院分区：
文献类型：
--
作者：
Shihao Hu;Meng Ju;Peng Wang;Mingmin Zhong;Chuanzhao Zhang;Yuanyuan Jin
掺铈钇铝石榴石（YAG）晶体由于在白色发光二极管中的重要应用而引起人们的广泛关注。然而，对其微观结构的基本认识仍然缺乏。本文基于密度泛函理论（DFT）和粒子群优化晶体结构分析（CALYPSO）方法，系统地研究了Ce 3+掺杂YAG晶体的结构演化和电子性质。报道了一种新型稳定的笼状结构Ce 3+掺杂YAG晶体，空间群为C222。电子能带结构的计算表明，Ce 3+掺杂的YAG具有导电特性，这是因为导带穿过了费米能级。通过对电子态密度（DOS）的分析，我们认为Ce 3+杂质是导致绝缘特性消失的主要原因。通过电子局域化函数（ELF）的计算确定了Ce-O和YO之间的成键特征。这些结果为探索新的稀土掺杂激光材料提供了重要的信息，也为解释某些实验现象提供了有用的见解。
The 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 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 C 222 space group of Ce 3+-doped YAG crystal has been reported. The calculations of the electronic band structure indicate that the 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 Ce 3+. The bond character between the Ce-O and YO 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.
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影响因子：
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影响因子：
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作者：
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DOI：
10.1073/pnas.1118168109
发表时间：
2012-04-24
影响因子：
11.1
作者：
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通讯作者：
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影响因子：
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作者：
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