Phononic origin of the infrared dielectric properties of RE2O3 (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() ; Wang,Jingyang()
	2024-05-13
发表期刊	Modelling and Simulation in Materials Science and Engineering
ISSN	0965-0393
卷号	32 期号:5
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.
关键词	infrared phonon first-principles sesquioxides
DOI	10.1088/1361-651X/ad461e
语种	英语
WOS记录号	IOP:msms_32_5_055009
出版者	IOP Publishing
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/179899
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.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).