2026-06-16T21:54:15Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:2126 2024-04-15T12:35:57Z openaire_data community-mcarchive

Luo, Yixiu Luo, Yixiu Wang, Juan Sun, Luchao Wang, Jingyang 2024-04-15 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. text/markdown application/zip text/plain https://doi.org/10.24435/materialscloud:hm-xx oai:materialscloud.org:2126 mcid:2024.56 eng Materials Cloud https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:aq-fz info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Infrared phonon first-principles sesquioxides Phononic origin of the infrared dielectric properties of RE₂O₃ (RE = Y, Gd, Ho, Lu) compounds info:eu-repo/semantics/other