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<p>To evaluate the high propensity of the YCoCrAl alloy for losing or retaining half-metallic (HM) characteristics, the surface structure was studied using first-principles density functional theory (DFT) computations. The stability and electronic and magnetic properties of the bulk YCoCrAl alloy and its surface were computed. The spin magnetic moment (SMM) was 3.00 μβ, as determined using the Slater-Pauling method. The YCoCrAl bulk exhibits complete spin polarization (SP). The energy gap (<i>E</i>g) at the Fermi level (<i>E</i><sub>F</sub>) computed using the generalized gradient approximation (GGA) was 0.65&#xa0;eV, indicating that YCoCrAl exhibits HM properties. Calculations considering the mechanics and thermodynamic properties indicate&#xa0;that&#xa0;the&#xa0;YCoCrAl&#xa0;alloy&#xa0;is&#xa0;stable. For all surfaces, the surface properties such as surface relaxation, work function (Ø), and surface energy (Ƴ) were calculated. Only Y-Al termination of the (1 0 0) surface of YCoCrAl led to retention of the HM properties, with full SP and an integer magnetic moment. For the remaining surfaces, unlike the bulk system, the calculated magnetic moment for all terminations had non-integer values. Furthermore, the spin polarization (SP) was approximately 45% for the Co-Cr (1 0 0) surface, and 15%, 60%, 20%, and 14% for the Y, Co, Cr, and Al terminations of the (1 1 1) surface, while it was 51% for the (1 1 0) YCoCrAl systems. Therefore, the calculations indicate that the YCoCrAl alloy with Y-Al terminations is ideal for spintronic systems.</p>

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Unveiling the stability, electronic, thermodynamic, and half-metallic properties of the YCoCrAl alloy and the effects of the surface structure

  • 期刊论文

  • 发表日期：

    2026年7月13日

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  • Moaid K. Hussain,
  • Khalil I. Inad,
  • Furqan Alabdullah,
  • Stepan Syrotyuk

摘要

To evaluate the high propensity of the YCoCrAl alloy for losing or retaining half-metallic (HM) characteristics, the surface structure was studied using first-principles density functional theory (DFT) computations. The stability and electronic and magnetic properties of the bulk YCoCrAl alloy and its surface were computed. The spin magnetic moment (SMM) was 3.00 μβ, as determined using the Slater-Pauling method. The YCoCrAl bulk exhibits complete spin polarization (SP). The energy gap (Eg) at the Fermi level (EF) computed using the generalized gradient approximation (GGA) was 0.65 eV, indicating that YCoCrAl exhibits HM properties. Calculations considering the mechanics and thermodynamic properties indicate that the YCoCrAl alloy is stable. For all surfaces, the surface properties such as surface relaxation, work function (Ø), and surface energy (Ƴ) were calculated. Only Y-Al termination of the (1 0 0) surface of YCoCrAl led to retention of the HM properties, with full SP and an integer magnetic moment. For the remaining surfaces, unlike the bulk system, the calculated magnetic moment for all terminations had non-integer values. Furthermore, the spin polarization (SP) was approximately 45% for the Co-Cr (1 0 0) surface, and 15%, 60%, 20%, and 14% for the Y, Co, Cr, and Al terminations of the (1 1 1) surface, while it was 51% for the (1 1 0) YCoCrAl systems. Therefore, the calculations indicate that the YCoCrAl alloy with Y-Al terminations is ideal for spintronic systems.