Compressive Evaluation of Structural, Electronic, Elastic, and Magnetic Features of Ni2XAl (X = V, Fe) Heusler Alloys: A DFT Insight.
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| Title: | Compressive Evaluation of Structural, Electronic, Elastic, and Magnetic Features of Ni |
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| Authors: | Sehoul, Baghdad1 (AUTHOR), Das, Tanmayee2 (AUTHOR), Dutta, Ashim2 (AUTHOR) dutta_d@aol.com, Al-Muhimeed, Tahani I.3 (AUTHOR), Ahmad, Syed Haseeb Ali4 (AUTHOR) |
| Source: | Journal of Superconductivity & Novel Magnetism. Feb2025, Vol. 38 Issue 1, p1-11. 11p. |
| Subjects: | Heusler alloys, Elastic analysis (Engineering), Density functional theory, Structural optimization, Plane wavefronts |
| 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. [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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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. [ABSTRACT FROM AUTHOR] |
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| ISSN: | 15571939 |
| DOI: | 10.1007/s10948-024-06854-y |
