Phononic origin of the infrared dielectric properties of RE2O3 (RE = Y, Gd, Ho, Lu) compounds
文献类型：期刊论文
| 作者 | Luo,Yixiu1; Wang,Juan1,2; Sun,Luchao1; Wang,Jingyang1 |
| 刊名 | Modelling and Simulation in Materials Science and Engineering
 |
| 出版日期 | 2024-05-13 |
| 卷号 | 32期号:5 |
| 关键词 | infrared phonon first-principles sesquioxides |
| ISSN号 | 0965-0393 |
| DOI | 10.1088/1361-651X/ad461e |
| 通讯作者 | Luo,Yixiu() ; Wang,Jingyang() |
| 英文摘要 | Abstract Understanding the phononic origin of the infrared (IR) dielectric properties of yttria (Y2O3) and other rare-earth sesquioxides (RE2O3) is a fundamental task in the search of appropriate RE2O3 materials that serve particular IR optical applications. We herein investigate the IR dielectric properties of RE2O3 (RE = Y, Gd, Ho, Lu) using density functional theory-based phonon calculations and Lorentz oscillator model. The abundant IR-active optical phonon modes that are available for effective absorption of photons result in high reflectance of RE2O3, among which four IR-active modes originated from large distortions of REO6 octahedra are found to contribute dominantly to the phonon dielectric constants. Particularly, the present calculation method by considering one-phonon absorption process is demonstrated with good reliability in predicting the IR dielectric parameters of RE2O3 at the far-IR as well as the vicinity of mid-IR region, and the potential cutoff frequency/wavelength of its applicability is disclosed as characterized by the maximum frequency of IR-active longitudinal phonon modes. The results deepen the understanding on IR dielectric properties of RE2O3, and aid the computational design of materials with appropriate IR properties. |
| 语种 | 英语 |
| WOS记录号 | IOP:MSMS_32_5_055009 |
| 出版者 | IOP Publishing |
| 源URL |  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Luo,Yixiu; Wang,Jingyang |
| 作者单位 | 1.Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, People’s Republic of China 2.School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, People’s Republic of China |
| 推荐引用方式 GB/T 7714 | Luo,Yixiu,Wang,Juan,Sun,Luchao,et al. Phononic origin of the infrared dielectric properties of RE2O3 (RE = Y, Gd, Ho, Lu) compounds[J]. Modelling and Simulation in Materials Science and Engineering,2024,32(5). |
| APA | Luo,Yixiu,Wang,Juan,Sun,Luchao,&Wang,Jingyang.(2024).Phononic origin of the infrared dielectric properties of RE2O3 (RE = Y, Gd, Ho, Lu) compounds.Modelling and Simulation in Materials Science and Engineering,32(5). |
| MLA | Luo,Yixiu,et al."Phononic origin of the infrared dielectric properties of RE2O3 (RE = Y, Gd, Ho, Lu) compounds".Modelling and Simulation in Materials Science and Engineering 32.5(2024). |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。