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

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.