https://doi.org/10.1140/epjb/s10051-025-01086-y
Research - Condensed Matter
The half-metallic behavior of novel Ti2-based ternary Heusler compounds: ab initio study
1
Laboratory of Functional Agrosystems and Agronomic Sector Technology, University of Tlemcen, 13000, Tlemcen, Algeria
2
Faculty of Technology, Dr. Moulay Tahar University of Saida, 20000, Saida, Algeria
3
Faculty of Exact Sciences, University of Tissemsilet, Tissemsilet, Algeria
4
Ecole Supérieur Normale d’Oran, 31000, Oran, Algeria
5
Physics Department, Djillali Liabés University of Sidi Bel-Abbès, 22000, Sidi Bel-Abbès, Algeria
6
Département de Technologie des MatériauxFaculté de Physique, Université des Sciences et de la Technologie d’Oran Mohamed Boudiaf (USTO-MB), BP 1505, El M’naouer, 31000, Oran, Algeria
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Received:
12
April
2025
Accepted:
2
November
2025
Published online:
12
November
2025
We investigated the magneto-electronic, structural, mechanical, and thermal properties of a novel family of Ti2RhX (X = Si, Ge, and Sn) ternary Heusler alloys using the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the Wien2k code. The results reveal that all compounds are ferrimagnetic with negative formation energies, indicating thermodynamic stability and feasibility for experimental synthesis. Electronic band structure and density of states calculations confirm their half-metallic ferrimagnetic character, with spin polarization near the Fermi level and minority-spin band gaps of approximately 0.1–0.3 eV. Mechanical analysis based on elastic constants shows that these materials are ductile, with high Young’s modulus and Pugh’s ratio exceeding 1.75. Thermal properties were examined using the quasi-harmonic Debye model and non-equilibrium Gibbs functions, yielding temperature- and pressure-dependent trends in heat capacity, bulk modulus, Debye temperature, and thermal expansion coefficients. These findings suggest that Ti2RhX alloys are promising candidates for spintronic applications and pave the way for further theoretical and experimental investigations.
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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.
