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Publication date: Apr 15, 2024
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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Source data.zip
MD5md5:f0846a83a3d28e89ba89faf78875cae1
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11.1 MiB | Source data for all figures in the paper, in Excel files. |
README.txt
MD5md5:9f878afb9b10fb7e8be222fca2c7f36d
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765 Bytes | README.txt describing the contents of each file inside the .zip file |
2024.56 (version v1) [This version] | Apr 15, 2024 | DOI10.24435/materialscloud:hm-xx |