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 | 2024-07-01 |
| 卷号 | 32期号:5页码:14 |
| 关键词 | infrared phonon first-principles sesquioxides |
| ISSN号 | 0965-0393 |
| DOI | 10.1088/1361-651X/ad461e |
| 通讯作者 | Luo, Yixiu(yxluo13s@imr.ac.cn) ; Wang, Jingyang(jywang@imr.ac.cn) |
| 英文摘要 | 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. |
| 资助项目 | Shenyang National Laboratory for Materials Sciencehttp://dx.doi.org/10.13039/501100014573[2023-PY01] ; IMR Innovation Fund[U21A2063] ; National Natural Science Foundation of China[L2019F22] ; Shenyang National Laboratory for Materials Science |
| WOS研究方向 | Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001220801300001 |
| 出版者 | IOP Publishing Ltd |
| 资助机构 | Shenyang National Laboratory for Materials Sciencehttp://dx.doi.org/10.13039/501100014573 ; IMR Innovation Fund ; National Natural Science Foundation of China ; Shenyang National Laboratory for Materials Science |
| 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.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R 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):14. |
| 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),14. |
| 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):14. |
入库方式： OAI收割
来源：金属研究所
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