<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Luo, Yixiu</dc:creator> <dc:creator>Wang, Juan</dc:creator> <dc:creator>Sun, Luchao</dc:creator> <dc:creator>Wang, Jingyang</dc:creator> <dc:date>2024-04-15</dc:date> <dc: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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2024.56</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:hm-xx</dc:identifier> <dc:identifier>mcid:2024.56</dc:identifier> <dc:identifier>oai:materialscloud.org:2126</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>Infrared</dc:subject> <dc:subject>phonon</dc:subject> <dc:subject>first-principles</dc:subject> <dc:subject>sesquioxides</dc:subject> <dc:title>Phononic origin of the infrared dielectric properties of RE₂O₃ (RE = Y, Gd, Ho, Lu) compounds</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>