https://doi.org/10.1140/epjb/s10051-025-00989-0
Research - Condensed Matter
Structural, electronic and thermoelectric properties of the RENi2 (RE = Dy, Er, Ho) rare Earth intermetallic compounds: a density-functional-theory investigation
1
Faculty of Exact Sciences, University of Tissemsilet, Bougara, Algeria
2
Faculty of Technology, Dr. Moulay Tahar University of Saida, 20000, Saida, Algeria
3
Laboratory of Physical Chemistry of Advanced Materials, Djillali Liabés University of Sidi Bel-Abbès, 22000, Sidi Bel-Abbès, Algeria
4
Faculty of Sciences, Saad Dahleb University of Blida 1, Route de Soumaa, B.P. 270, Blida, Algeria
a lilo.btf@gmail.com, ali.bentouaf@univ-saida.dz
Received:
1
May
2025
Accepted:
16
June
2025
Published online:
1
July
2025
This research explores the properties of the RENi2 (RE = Dy, Er, Ho) intermetallic compounds through a comprehensive study. The investigation employs the FP-LAPW method with the GGA + U calculations to analyze the compounds’ behaviors. The results reveal the metallic behaviors, suggesting the electrical conductivity, and the magnetic properties predominantly originate from the rare earth sublattice. The elastic properties indicate the mechanical stability, and the thermoelectric investigation shows the high thermoelectric power generation potential. The quasi-harmonic Debye model predicts some thermodynamic properties, indicating the high Seebeck coefficients. These findings provide some valuable insights into the materials’ potential applications in the energy storage and spin voltage generators, promoting the advancements in the materials and the energy technologies. Furthermore, the study highlights the relevance of nonlinear physics in the modeling of such materials. Nonlinear exchange–correlation effects, embedded in the DFT formalism, contribute significantly to the observed behaviors. Recent developments in nonlinear theory have provided powerful frameworks for interpreting such properties, especially in systems with strong RE–TM interactions. Relevant contributions can be found in recent works on nonlinear phenomena in strongly correlated materials.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
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.
