Investigation of the magneto-electronic, mechanical and transport proprieties of DyFe3N12: DFT computation

A. Chefa, M. Berrahal, A. Mir, F. Keramsi, Y. Azzaz and A. Bentouaf ()
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A. Chefa: RELIZANE University
M. Berrahal: École Normale Supérieure d’Oran (ENS Oran)
A. Mir: RELIZANE University
F. Keramsi: Tulane University
Y. Azzaz: Djillali Liabés University of Sidi Bel-Abbès
A. Bentouaf: Djillali Liabés University of Sidi Bel-Abbès

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 6, 1-11

Abstract: Abstract In this work, we performed a theoretical investigation of the DyFe₃Ni₁₂ alloy using the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method, within the framework of Density Functional Theory (DFT) and the Local Spin Density Approximation (LSDA). The results confirm that DyFe₃Ni₁₂ stabilizes in a cubic crystal structure, and the magnetic stability analysis reveals a ferromagnetic ordering. Furthermore, the calculations of the density of states (DOS) and band structure indicate the metallic nature of the compound. Mechanical stability was also assessed, with calculations of key mechanical parameters supporting its robustness. Thermoelectric estimations suggest that DyFe₃Ni₁₂ holds great promise for applications in spintronics and phonon scattering devices. Graphical abstract

Date: 2025
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DOI: 10.1140/epjb/s10051-025-00953-y

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