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Phononic origin of the infrared dielectric properties of RE₂O₃ (RE = Y, Gd, Ho, Lu) compounds

Yixiu Luo1*, Juan Wang1,2, Luchao Sun1, Jingyang Wang1

1 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China

2 School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China

* Corresponding authors emails: yxluo13s@imr.ac.cn
DOI10.24435/materialscloud:hm-xx [version v1]

Publication date: Apr 15, 2024

How to cite this record

Yixiu Luo, Juan Wang, Luchao Sun, Jingyang Wang, Phononic origin of the infrared dielectric properties of RE₂O₃ (RE = Y, Gd, Ho, Lu) compounds, Materials Cloud Archive 2024.56 (2024), https://doi.org/10.24435/materialscloud:hm-xx

Description

Understanding the phononic origin of the infrared 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 infrared optical applications. We herein investigate the infrared dielectric properties of RE₂O₃ (RE = Y, Gd, Ho, Lu) using DFT-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 infrared dielectric parameters of RE₂O₃ at the far-infrared as well as the vicinity of mid-infrared 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 infrared dielectric properties of RE₂O₃, and aid the computational design of materials with appropriate infrared properties.

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External references

Journal reference (Submitted paper in which the source data is discussed (Unpublished yet))
Yixiu Luo, Juan Wang, Luchao Sun, Jingyang Wang, Phononic origin of the infrared dielectric properties of RE2O3 (RE = Y, Gd, Ho, Lu) compounds, submitted to Modelling and Simulation in Materials Science and Engineering (2024)

Keywords

Infrared phonon first-principles sesquioxides

Version history:

2024.56 (version v1) [This version] Apr 15, 2024 DOI10.24435/materialscloud:hm-xx