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The L10 MnPt alloy is considered a promising candidate for advanced spintronic and magnetic data storage devices, attributed to its pronounced magnetocrystalline anisotropy, antiferromagnetic ordering, and remarkable thermal stability. However, its practical application is hindered by limited ductility and mechanical rigidity. This study employs first-principles density functional theory (DFT) calculations to examine the impact of ruthenium (Ru) substitution on the structural, thermodynamic, electronic, magnetic, and mechanical properties of L10 MnPt alloy. The results reveal that all compositions considered are thermodynamically and mechanically stable, satisfying the Born stability criteria and displaying negative heats of formation. The incorporation of Ru leads to a slight lattice expansion and an increase in stiffness, all the while preserving ductility. The L10 Mn50Pt50-XRuX alloys demonstrate metallic characteristics, predominantly influenced by Mn-3d states near the Fermi level. The antiferromagnetic ground state of MnPt is preserved up to 18.75 at. % Ru; at higher Ru concentrations, a weak ferromagnetic contribution emerges, characterized by a small net magnetic moment of approximately 3 μB. These results underscore Ru-doped MnPt as an adaptable and durable material that is suited for spintronic and high-density memory applications.

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Ab-Initio Study of Magnetic, Electronic, Thermodynamic, and Mechanical Properties of Ru-Doped L10 MnPt Alloys

  • 会议论文

  • 发表日期：

    2026年

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  • Thabang Kombesi,
  • Mordecai Mashamaite,
  • Ramogohlo Diale-Boshielo,
  • Hasani Chauke

摘要

The L10 MnPt alloy is considered a promising candidate for advanced spintronic and magnetic data storage devices, attributed to its pronounced magnetocrystalline anisotropy, antiferromagnetic ordering, and remarkable thermal stability. However, its practical application is hindered by limited ductility and mechanical rigidity. This study employs first-principles density functional theory (DFT) calculations to examine the impact of ruthenium (Ru) substitution on the structural, thermodynamic, electronic, magnetic, and mechanical properties of L10 MnPt alloy. The results reveal that all compositions considered are thermodynamically and mechanically stable, satisfying the Born stability criteria and displaying negative heats of formation. The incorporation of Ru leads to a slight lattice expansion and an increase in stiffness, all the while preserving ductility. The L10 Mn50Pt50-XRuX alloys demonstrate metallic characteristics, predominantly influenced by Mn-3d states near the Fermi level. The antiferromagnetic ground state of MnPt is preserved up to 18.75 at. % Ru; at higher Ru concentrations, a weak ferromagnetic contribution emerges, characterized by a small net magnetic moment of approximately 3 μB. These results underscore Ru-doped MnPt as an adaptable and durable material that is suited for spintronic and high-density memory applications.