RE2O3(RE = Y、Gd、Ho、Lu)化合物红外介电性能的声波起源

IF 1.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-05-12 DOI:10.1088/1361-651x/ad461e
Yixiu Luo, Juan Wang, Luchao Sun and Jingyang Wang
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引用次数: 0

摘要

了解钇(Y2O3)和其他稀土倍半氧化物(RE2O3)的红外(IR)介电特性的声子起源是寻找适用于特定红外光学应用的 RE2O3 材料的一项基本任务。在此,我们利用基于密度泛函理论的声子计算和洛伦兹振荡器模型研究了 RE2O3(RE = Y、Gd、Ho、Lu)的红外介电性能。大量可用于有效吸收光子的红外活性光学声子模式导致了 RE2O3 的高反射率,其中源于 REO6 八面体大畸变的四个红外活性模式对声子介电常数起着主导作用。特别是,本计算方法考虑了单声子吸收过程,在预测 RE2O3 在远红外和中红外区附近的红外介电参数方面具有良好的可靠性,并以红外活跃纵向声子模式的最大频率为特征,揭示了其适用性的潜在截止频率/波长。这些结果加深了对 RE2O3 红外介电性能的理解,有助于计算设计具有适当红外特性的材料。
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Phononic origin of the infrared dielectric properties of RE2O3 (RE = Y, Gd, Ho, Lu) compounds
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.
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来源期刊
CiteScore
3.30
自引率
5.60%
发文量
96
审稿时长
1.7 months
期刊介绍: Serving the multidisciplinary materials community, the journal aims to publish new research work that advances the understanding and prediction of material behaviour at scales from atomistic to macroscopic through modelling and simulation. Subject coverage: Modelling and/or simulation across materials science that emphasizes fundamental materials issues advancing the understanding and prediction of material behaviour. Interdisciplinary research that tackles challenging and complex materials problems where the governing phenomena may span different scales of materials behaviour, with an emphasis on the development of quantitative approaches to explain and predict experimental observations. Material processing that advances the fundamental materials science and engineering underpinning the connection between processing and properties. Covering all classes of materials, and mechanical, microstructural, electronic, chemical, biological, and optical properties.
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