Atomic Structure, Electronic Structure, and Optical Properties of YAG   (110) Twin Grain Boundary

doi:10.1111/j.1551-2916.2012.05391.x

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	Atomic Structure, Electronic Structure, and Optical Properties of YAG (110) Twin Grain Boundary
	Jiang, Shengli ; Chen, Jun ; Long, Yao ; Lu, Tiecheng
刊名	journal of the american ceramic society
	2012
关键词	YTTRIUM-ALUMINUM-GARNET ND-YAG CERAMIC LASERS Y3AL5O12 SURFACE PERFORMANCE SEGREGATION MORPHOLOGY SIMULATION SIGMA
DOI	10.1111/j.1551-2916.2012.05391.x
英文摘要	The YAG (110) twin grain boundaries with different terminations (Al, YAl, and O) are constructed and optimized by empirical potential approach. The results show that the Aloct- and YAltet-termination configurations namely G(Aloct) and G(YAltet) are the most energetically favorable grain-boundary structures. The ab initio DFT calculations are further performed to investigate the atomic structure, electronic structure, and optical properties of the G(Aloct) and G(YAltet). The overall total density of states of the G(Aloct) and G(YAltet) have similar features with the bulk YAG except that some new defect states are introduced at the top of the valence band resulting in the reduction in the band gap. The calculated optical properties show that the refractive indices of the grain boundaries are slightly higher than the single crystal YAG, which is in agreement with the experimental result.; Materials Science, Ceramics; SCI(E); EI; 1; ARTICLE; 12; 3894-3900; 95
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/228909]
专题	工学院
推荐引用方式 GB/T 7714	Jiang, Shengli,Chen, Jun,Long, Yao,et al. Atomic Structure, Electronic Structure, and Optical Properties of YAG (110) Twin Grain Boundary[J]. journal of the american ceramic society,2012.
APA	Jiang, Shengli,Chen, Jun,Long, Yao,&Lu, Tiecheng.(2012).Atomic Structure, Electronic Structure, and Optical Properties of YAG (110) Twin Grain Boundary.journal of the american ceramic society.
MLA	Jiang, Shengli,et al."Atomic Structure, Electronic Structure, and Optical Properties of YAG (110) Twin Grain Boundary".journal of the american ceramic society (2012).