Phononic origin of the infrared dielectric properties of RE<sub>2</sub>O<sub>3</sub> (RE = Y, Gd, Ho, Lu) compounds

doi:10.1088/1361-651X/ad461e

IMR OpenIR

	Phononic origin of the infrared dielectric properties of RE₂O₃ (RE = Y, Gd, Ho, Lu) compounds
	Luo, Yixiu 1; Wang, Juan 1,2; Sun, Luchao 1; Wang, Jingyang 1
通讯作者	Luo, Yixiu(yxluo13s@imr.ac.cn) ; Wang, Jingyang(jywang@imr.ac.cn)
	2024-07-01
发表期刊	MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
ISSN	0965-0393
卷号	32 期号:5 页码:14
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.
关键词	infrared phonon first-principles sesquioxides
资助者	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
DOI	10.1088/1361-651X/ad461e
收录类别	SCI
语种	英语
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
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied
WOS记录号	WOS:001220801300001
出版者	IOP Publishing Ltd
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/185969
专题	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.