https://doi.org/10.1140/epjb/s10051-025-00953-y
Regular Article - Computational Methods
Investigation of the magneto-electronic, mechanical and transport proprieties of DyFe3N12: DFT computation
1
Faculty of Sciences and Technology, Physics Department, RELIZANE University, Relizane, Algeria
2
École Normale Supérieure d’Oran (ENS Oran), 31000, Oran, Algeria
3
Department of Physics and Engineering Physics, Tulane University, 70118, New Orleans, LA, USA
4
Laboratory of Physical Chemistry of Advanced Materials, Djillali Liabés University of Sidi Bel-Abbès, 22000, Sidi Bel-Abbès, Algeria
5
Faculty of Technology, Dr. Moulay, Tahar University of Saida, 20000, Saida, Algeria
a ali.bentouaf@univ-saida.dz, lilo.btf@gmail.com
Received:
21
March
2025
Accepted:
8
May
2025
Published online:
27
June
2025
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.
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Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
