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

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Title: The half-metallic behavior of novel Ti2-based ternary Heusler compounds: ab initio study.
Authors: Bentouaf, A.1,2 (AUTHOR) lilo.btf@gmail.com, Benaddi, F.3 (AUTHOR), Berrahal, M.4 (AUTHOR), Rached, A. Azzouz5 (AUTHOR), Belhadj, M. E. A.6 (AUTHOR)
Source: European Physical Journal B: Condensed Matter. Nov2025, Vol. 98 Issue 11, p1-13. 13p.
Subjects: Ferrimagnetic materials, Magnetoelectronics, Thermal properties, Metal-insulator transitions, Stiffness (Engineering), Ternary alloys, Spin polarization, Ab-initio calculations
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. 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. [ABSTRACT FROM AUTHOR]
Copyright of European Physical Journal B: Condensed Matter is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 190380634
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Group: Ti
  Data: The half-metallic behavior of novel Ti<subscript>2</subscript>-based ternary Heusler compounds: ab initio study.
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  Data: <searchLink fieldCode="AR" term="%22Bentouaf%2C+A%2E%22">Bentouaf, A.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> lilo.btf@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Benaddi%2C+F%2E%22">Benaddi, F.</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Berrahal%2C+M%2E%22">Berrahal, M.</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Rached%2C+A%2E+Azzouz%22">Rached, A. Azzouz</searchLink><relatesTo>5</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Belhadj%2C+M%2E+E%2E+A%2E%22">Belhadj, M. E. A.</searchLink><relatesTo>6</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22European+Physical+Journal+B%3A+Condensed+Matter%22">European Physical Journal B: Condensed Matter</searchLink>. Nov2025, Vol. 98 Issue 11, p1-13. 13p.
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  Data: <searchLink fieldCode="DE" term="%22Ferrimagnetic+materials%22">Ferrimagnetic materials</searchLink><br /><searchLink fieldCode="DE" term="%22Magnetoelectronics%22">Magnetoelectronics</searchLink><br /><searchLink fieldCode="DE" term="%22Thermal+properties%22">Thermal properties</searchLink><br /><searchLink fieldCode="DE" term="%22Metal-insulator+transitions%22">Metal-insulator transitions</searchLink><br /><searchLink fieldCode="DE" term="%22Stiffness+%28Engineering%29%22">Stiffness (Engineering)</searchLink><br /><searchLink fieldCode="DE" term="%22Ternary+alloys%22">Ternary alloys</searchLink><br /><searchLink fieldCode="DE" term="%22Spin+polarization%22">Spin polarization</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: 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. 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. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of European Physical Journal B: Condensed Matter is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1140/epjb/s10051-025-01086-y
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        Text: English
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        PageCount: 13
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      – SubjectFull: Ferrimagnetic materials
        Type: general
      – SubjectFull: Magnetoelectronics
        Type: general
      – SubjectFull: Thermal properties
        Type: general
      – SubjectFull: Metal-insulator transitions
        Type: general
      – SubjectFull: Stiffness (Engineering)
        Type: general
      – SubjectFull: Ternary alloys
        Type: general
      – SubjectFull: Spin polarization
        Type: general
      – SubjectFull: Ab-initio calculations
        Type: general
    Titles:
      – TitleFull: The half-metallic behavior of novel Ti2-based ternary Heusler compounds: ab initio study.
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              M: 11
              Text: Nov2025
              Type: published
              Y: 2025
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