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<p>First-principles calculations, combined with the supercell approach, are employed to investigate the effects of atomic disorder on the electronic properties of the CoFeMnAl quaternary Heusler alloy (LiMgPdSn-type). The ordered alloy is a half-metallic ferromagnet; its moment obeys the Slater-Pauling rule with <i>T</i><sub>C</sub> &gt; 300&#xa0;K. We analyse twelve antisite and six swap disorder configurations. Calculations show that the Fe<sub>Mn</sub> antisite is the most energetically favourable defect (−1.25&#xa0;eV), followed by the FeCo antisite and the MnAl swap. The disorder generally contracts the spin-down gap. Half-metallicity is largely preserved but completely lost for Co<sub>Al</sub>, Co<sub>Mn</sub> antisite and CoAl, CoMn swap defects. Disorder has a significant effect on the magnetic moment and Curie temperature. The Fe<sub>Mn</sub> antisite gives 3.12 µ<sub>B</sub>, which is very close to the experimental value of 3.10 µ<sub>B</sub>. This study demonstrates the importance of considering disorder when predicting the properties of Heusler alloys.</p>

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First-Principles Investigation of the Influence of Disorder on Electronic and Magnetic Properties in CoFeMnAl Quaternary Heusler Alloys

  • 期刊论文

  • 发表日期：

    2025年9月29日

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  • Laid Latreche,
  • Hamza Abbassa,
  • El Habib Abbes,
  • Abdelkader Boukortt

摘要

First-principles calculations, combined with the supercell approach, are employed to investigate the effects of atomic disorder on the electronic properties of the CoFeMnAl quaternary Heusler alloy (LiMgPdSn-type). The ordered alloy is a half-metallic ferromagnet; its moment obeys the Slater-Pauling rule with TC > 300 K. We analyse twelve antisite and six swap disorder configurations. Calculations show that the FeMn antisite is the most energetically favourable defect (−1.25 eV), followed by the FeCo antisite and the MnAl swap. The disorder generally contracts the spin-down gap. Half-metallicity is largely preserved but completely lost for CoAl, CoMn antisite and CoAl, CoMn swap defects. Disorder has a significant effect on the magnetic moment and Curie temperature. The FeMn antisite gives 3.12 µB, which is very close to the experimental value of 3.10 µB. This study demonstrates the importance of considering disorder when predicting the properties of Heusler alloys.