The half-metallic behavior of novel Ti2-based ternary Heusler compounds: ab initio study

A. Bentouaf (), F. Benaddi, M. Berrahal, A. Azzouz Rached and M. E. A. Belhadj
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A. Bentouaf: Laboratory of Functional Agrosystems and Agronomic Sector Technology, University of Tlemcen
F. Benaddi: University of Tissemsilet
M. Berrahal: Ecole Supérieur Normale d’Oran
A. Azzouz Rached: Djillali Liabés University of Sidi Bel-Abbès
M. E. A. Belhadj: Université des Sciences et de la Technologie d’Oran Mohamed Boudiaf (USTO-MB)

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 11, 1-13

Abstract: Abstract 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. Graphical abstract We extensively studied Ti2RhX (X = Si, Ge, Sn) Heusler alloys using advanced FP-LAPW methods, unveiling their ferrimagnetic nature, stiffness, and half-metallic ferrimagnetic behavior. Our research also probed their thermal properties and provided a foundational understanding for potential applications.

Date: 2025
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DOI: 10.1140/epjb/s10051-025-01086-y

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