First-Principles Investigation of Electronic Structural and Optical Properties of Rare Earth Doped beta-Si3N4 Crystals
文献类型：会议论文
| 作者 | Qiu, Dong; Lu, Xuefeng; Li, Baihai; Wang, Hongjie |
| 出版日期 | 2012 |
| 会议日期 | NOV 04-07, 2011 |
| 关键词 | SILICON-NITRIDE CERAMICS GAS |
| 卷号 | 512-515 |
| DOI | 10.4028/www.scientific.net/KEM.512-515.864 |
| 英文摘要 | Based on the density functional theory within the generalized gradient approximation (GGA) method, the geometric structure, electronic and dielectric properties of rare earth (La and Y) doped beta-Si3N4 were studied and the origin of the differences and similarities among the rare earths (La and Y) characterized in this work were discussed. The fully relaxed structural parameters of beta-Si3N4 crystal are found to be in good agreement with experimental data. The formation energy calculations indicate that both La and Y atoms are preferentially doped on the Si sites, which is in agreement with previous experimental observations. Furthermore, the calculated band gap of the doped structures decreases significantly, specifically, the larger La atom results in narrower band gap than that of Y doped beta-Si3N4. The reason was extensively analyzed by the density of states (DOS). Subsequently, the dielectric function, absorption coefficient of the polycrystalline were compared with these values for plane polarized at [100] and [001] directions. The calculations show that the optical dielectric constant in the rare earth (especially La) doped structures increase remarkably, compared with the undoped beta-Si3N4. |
| 会议录出版者 | Key Engineering Materials |
| 学科主题 | Materials Science |
| ISSN号 | 1013-9826 |
| ISBN号 | 978-3-03785-425-9; 978-3-03813-839-6 |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/23634]  |
| 专题 | 会议专题 会议专题_会议论文 |
| 推荐引用方式 GB/T 7714 | Qiu, Dong,Lu, Xuefeng,Li, Baihai,et al. First-Principles Investigation of Electronic Structural and Optical Properties of Rare Earth Doped beta-Si3N4 Crystals[C]. 见:. NOV 04-07, 2011. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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