First-principles investigation of the structural, elastic, mechanical, electronic, magnetic and optical properties of the Half-Heusler CoVTe alloy

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

Solid State Communications Pub Date : 2025-04-05 DOI:10.1016/j.ssc.2025.115943

N. Bouzakraoui , A. Samih , Hussein Sabbah , E. Salmani , R. El Fdil , Z. Fadil , Satish Kumar Rajasekharan , Fohad Mabood Husain , Chaitany Jayprakash Raorane

引用次数: 0

Abstract

This study investigates the structural, elastic, mechanical, electronic, magnetic, and optical properties of the Half-Heusler CoVTe alloy using Density Functional Theory (DFT) with both GGA-PBE and Meta-GGA-SCAN approximations. Structural analysis performed with the GGA-PBE approximation predicts that CoVTe is most stable in the ferromagnetic (FM) configuration. Additionally, the density of states analysis reveals that CoVTe exhibits half-metallic behavior under both GGA-PBE and SCAN approximations, indicating its potential for spintronic applications. The elastic constants and mechanical properties calculated using the GGA-PBE approach confirm the mechanical stability of the CoVTe alloy.

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半heusler CoVTe合金的结构、弹性、机械、电子、磁性和光学性质的第一性原理研究

本研究利用密度泛函理论（DFT）和GGA-PBE和Meta-GGA-SCAN近似研究了半heusler CoVTe合金的结构、弹性、机械、电子、磁性和光学性能。用GGA-PBE近似进行的结构分析预测，CoVTe在铁磁（FM）结构中最稳定。此外，态密度分析表明，CoVTe在GGA-PBE和SCAN近似下均表现出半金属行为，表明其在自旋电子应用中的潜力。采用GGA-PBE方法计算的弹性常数和力学性能证实了CoVTe合金的力学稳定性。

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.