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<p>The quaternary Heusler alloys CoFeMnAl and CoFeMnGe have been thoroughly investigated using density functional theory to investigate their structural, electronic, magnetic, and mechanical properties. The results show that both materials are nearly half-metallic at equilibrium conditions, which evolve into pronounced half-metallic behavior under hydrostatic pressure. Specifically, CoFeMnAl transitions from metallic to half-metallic about 8 GPa, while CoFeMnGe does the same around 23 GPa. With increased pressure, the upper bands in the spin-down channel move deeper below the Fermi level, indicating the gradual opening of a half-metallic gap. Despite these modifications, the total magnetic moment stays steady at around 3 µ<sub>B</sub> for CoFeMnAl and 4 µ<sub>B</sub> for CoFeMnGe. Furthermore, mechanical stability is maintained at up to 12 GPa for CoFeMnAl and 30 GPa for CoFeMnGe, highlighting their promise for pressure-tolerant spintronic device applications.</p>

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Pressure-Driven Transitions in CoFeMnAl and CoFeMnGe Quaternary Heusler Alloys: a DFT Perspective

  • 期刊论文

  • 发表日期：

    2025年11月24日

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  • Jing Wu,
  • Qu Yanan,
  • Wen-Juan Dai,
  • Zhe Lin,
  • Iltaf Muhammad,
  • Ming-An Fu,
  • Naeem Ullah,
  • Muhammad Mushtaq,
  • Norah Algethami

摘要

The quaternary Heusler alloys CoFeMnAl and CoFeMnGe have been thoroughly investigated using density functional theory to investigate their structural, electronic, magnetic, and mechanical properties. The results show that both materials are nearly half-metallic at equilibrium conditions, which evolve into pronounced half-metallic behavior under hydrostatic pressure. Specifically, CoFeMnAl transitions from metallic to half-metallic about 8 GPa, while CoFeMnGe does the same around 23 GPa. With increased pressure, the upper bands in the spin-down channel move deeper below the Fermi level, indicating the gradual opening of a half-metallic gap. Despite these modifications, the total magnetic moment stays steady at around 3 µB for CoFeMnAl and 4 µB for CoFeMnGe. Furthermore, mechanical stability is maintained at up to 12 GPa for CoFeMnAl and 30 GPa for CoFeMnGe, highlighting their promise for pressure-tolerant spintronic device applications.