First-principle study of the microstructure and electronic properties for Cr3+ doped yttrium orthoaluminate
First-principle study of the microstructure and electronic properties for Cr3+ doped yttrium orthoaluminate
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Cr3掺杂原铝酸钇微结构和电子性能的第一性原理研究
DOI：
10.1016/j.commatsci.2019.109467
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发表时间：
2020-03
影响因子：
3.3
通讯作者：
Ju Meng
中科院分区：
文献类型：
--
作者：
Huang Jing;Ju Meng
Cr ~（3+）掺杂的YAlO_3基质晶体在开发新型光学材料方面具有很好的应用前景。然而，Cr 3+掺杂YAlO 3的微观结构仍不清楚。本文利用CALYPSO方法和密度泛函理论，系统地研究了Cr ~（3+）掺杂YAlO_3体系的结构演化.首次发现了一种新的笼状结构，空间群为P-1。杂质Cr ~（3+）离子可以自然取代晶格中心位置的Al ~（3+）离子。结果表明，杂质Cr ~（3+）的浓度为6.25%，与实验值基本一致。我们的模拟X射线衍射图案和测量的完美的协议证明了基态结构的有效性。电子能带结构的计算表明，掺杂Cr 3+的YAlO 3的绝缘体带隙关闭，形成一个2.94 eV的能隙。电子态密度的计算结果表明，杂质Cr ~（3+）离子导致了从绝缘体到半导体的转变。通过分析Cr ~（3+）掺杂YAlO_3晶体的电子局域化函数，得出Cr ~（3+）与O之间的相互作用以离子键为主。所得结果对过渡金属掺杂的基质材料的研究具有重要意义。
Chromium ion (Cr3+) doped YAlO3host crystal shows strong prospects for the exploitation of new optical materials. However, the microstructure of Cr3+doped of YAlO3is still unclear. In this work, we systematically explore the structural evolutions of Cr3+doped of YAlO3system by using the CALYPSO method and density functional theory. A novel cage-like structure withP-1 space group is identified for the first time. The impurity Cr3+ion can naturally substitute the Al3+ion of the central site in the crystal lattice. The result show that the impurity Cr3+concentration is determined to be 6.25%, which is almost comparable to the experiments. The perfect agreement between our simulated X-ray diffraction patterns and the measured ones demonstrates the validity of the ground-state structure. The calculation of electronic band structure for Cr3+doped YAlO3reveals a closure of the insulator band gap, forming an energy gap of 2.94 eV. The result of electronic density of states shows that it is the impurity Cr3+ion that leads to a transition from insulator to semiconductor. By analyzing the electron localization function of Cr3+doped of YAlO3crystal, we conclude that the Cr–O interaction is dominantly ionic bond. The obtained results could provide an important understanding of the transition-metal doped host materials.
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