Compressive Evaluation of Structural, Electronic, Elastic, and Magnetic Features of Ni2XAl (X = V, Fe) Heusler Alloys: A DFT Insight

IF 1.6 4区物理与天体物理 Q3 PHYSICS, APPLIED

Journal of Superconductivity and Novel Magnetism Pub Date : 2024-12-11 DOI:10.1007/s10948-024-06854-y

Baghdad Sehoul, Tanmayee Das, Ashim Dutta, Tahani I. Al-Muhimeed, Syed Haseeb Ali Ahmad

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Abstract

The physical properties of Ni₂XAl (X = V, Fe) alloys were investigated using the full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT), employing the Wien2K code. The generalized gradient approximation (GGA) was applied for the exchange and correlation potential (XC) during structural optimization. The elastic analysis indicates that both Ni₂VAl and Ni₂FeAl alloys are mechanically stable. Ni₂FeAl is a spin-magnetic alloy that crystallizes in a stable cubic structure, while Ni₂VAl is a non-magnetic alloy with a stable L2₁ cubic structure. Our study reveals that Ni₂VAl exhibits metallic characteristics in its electronic properties, and similarly, Ni₂FeAl demonstrates metallic behavior in both spin-up and spin-down states. Regarding magnetism, Ni₂VAl is non-magnetic, in contrast to the magnetic Ni₂FeAl. These findings suggest that Ni₂XAl (X = V, Fe) alloys are promising candidates for future applications in spintronics.

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Ni2XAl (X = V, Fe) Heusler合金结构、电子、弹性和磁性特征的压缩评价：DFT见解

采用基于密度泛函理论（DFT）的全势线性化增广平面波（FP-LAPW）方法，采用Wien2K程序对Ni2XAl （X = V, Fe）合金的物理性能进行了研究。在结构优化过程中，采用广义梯度近似（GGA）求解交换和相关电位（XC）。弹性分析表明，Ni2VAl和Ni2FeAl合金均具有良好的力学稳定性。Ni2FeAl为自旋磁性合金，结晶为稳定的立方结构；Ni2VAl为非磁性合金，结晶为稳定的L21立方结构。我们的研究表明，Ni2VAl在电子性能上表现出金属特征，同样，Ni2FeAl在自旋向上和自旋向下状态下都表现出金属行为。在磁性方面，Ni2VAl是非磁性的，与磁性的Ni2FeAl相反。这些发现表明Ni2XAl （X = V, Fe）合金是未来自旋电子学应用的有希望的候选材料。

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来源期刊

Journal of Superconductivity and Novel Magnetism 物理-物理：凝聚态物理

CiteScore

3.70

自引率

11.10%

发文量

342

审稿时长

3.5 months

期刊介绍： The Journal of Superconductivity and Novel Magnetism serves as the international forum for the most current research and ideas in these fields. This highly acclaimed journal publishes peer-reviewed original papers, conference proceedings and invited review articles that examine all aspects of the science and technology of superconductivity, including new materials, new mechanisms, basic and technological properties, new phenomena, and small- and large-scale applications. Novel magnetism, which is expanding rapidly, is also featured in the journal. The journal focuses on such areas as spintronics, magnetic semiconductors, properties of magnetic multilayers, magnetoresistive materials and structures, magnetic oxides, etc. Novel superconducting and magnetic materials are complex compounds, and the journal publishes articles related to all aspects their study, such as sample preparation, spectroscopy and transport properties as well as various applications.