Electronic structure, phonons, and born effective charges in CuLaO2: A first-principles study

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2024-10-22 DOI:10.1016/j.ssc.2024.115733

Mohamed Khedidji , Houssyen Yousfi , Faouzi Saib , Mohamed Trari

引用次数: 0

Abstract

This study presents a first-principles investigation of the structural, electronic, dielectric, and dynamical properties of CuLaO₂ in its rhombohedral delafossite phase using density functional theory. Our analysis reveals that CuLaO₂ is a stable indirect band gap semiconductor with a 2.35 eV band gap, showing significant Cu (3d, 4s) and O (2p) orbital hybridization. Phonon dispersion calculations confirm dynamical stability with no imaginary frequencies, and the material exhibits anisotropic dielectric behavior due to mixed ionic-covalent bonding. These findings suggest that CuLaO₂ has potential applications in optoelectronics and energy technologies, providing a theoretical basis for future experimental validation.

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CuLaO2 中的电子结构、声子和天生有效电荷：第一原理研究

本研究采用密度泛函理论对斜方体三角晶相二氧化铜的结构、电子、介电和动力学特性进行了第一性原理研究。我们的分析表明，CuLaO2 是一种稳定的间接带隙半导体，带隙为 2.35 eV，显示出显著的 Cu（3d，4s）和 O（2p）轨道杂化。声子色散计算证实，这种材料具有动态稳定性，没有虚频，而且由于离子-共价键的混合作用，这种材料表现出各向异性的介电行为。这些发现表明，CuLaO2 在光电子学和能源技术领域具有潜在的应用前景，为未来的实验验证提供了理论基础。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.