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<p>In this paper, first principles studies using density functional theory were conducted to examine the electronic, half-metallic, and magnetic characteristics of the bulk on MnZrTe (111) and (001) surfaces of the half-Heusler alloy and the MnZrTe/AlSb (111) interfaces. The MnZrTe combination exhibited half-metallic ferromagnetism, showing an energy gap of 1.16&#xa0;eV at an equilibrium lattice constant of 6.20 Å. The Slater-Pauling rule was used to determine the total magnetic moment, yielding a value of 1µ<sub>B</sub>. The findings also demonstrated that the Zr- and Te-terminated (111) surfaces fully preserve the bulk’s half-metallicity, but this characteristic is not observed in Mn-terminated (111), ZrTe-terminated (001), and Mn-terminated (001) surfaces. In addition, the Zr-Sb (111) interface preserved its half-metallic feature, exhibiting complete spin polarization (100%), while the Zr-Al contact of (111) MnZrTe/AlSb forfeited this characteristic. Relative to the total bulk, the atomic magnetic moments of Zr atoms diminish at the Zr-Al and Zr-Sb interfaces, while the magnetic moments of Al atoms at the Zr-Al (111) and Sb atoms at the Zr-Sb (111) interfaces are augmented. The half Heusler MnZrTe alloy is a promising spin filter and spin source for spintronic devices, as our results illustration overall.</p>

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Investigation of the half-Heusler MnZrTe surfaces and the MnZrTe/AlSb interface: electronic structure, half-metallicity, and magnetic characteristics

  • 期刊论文

  • 发表日期：

    2025年12月19日

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  • H. Abdulhussein Ibrahim,
  • Jabbar M. Khalaf Al-zyadi

摘要

In this paper, first principles studies using density functional theory were conducted to examine the electronic, half-metallic, and magnetic characteristics of the bulk on MnZrTe (111) and (001) surfaces of the half-Heusler alloy and the MnZrTe/AlSb (111) interfaces. The MnZrTe combination exhibited half-metallic ferromagnetism, showing an energy gap of 1.16 eV at an equilibrium lattice constant of 6.20 Å. The Slater-Pauling rule was used to determine the total magnetic moment, yielding a value of 1µB. The findings also demonstrated that the Zr- and Te-terminated (111) surfaces fully preserve the bulk’s half-metallicity, but this characteristic is not observed in Mn-terminated (111), ZrTe-terminated (001), and Mn-terminated (001) surfaces. In addition, the Zr-Sb (111) interface preserved its half-metallic feature, exhibiting complete spin polarization (100%), while the Zr-Al contact of (111) MnZrTe/AlSb forfeited this characteristic. Relative to the total bulk, the atomic magnetic moments of Zr atoms diminish at the Zr-Al and Zr-Sb interfaces, while the magnetic moments of Al atoms at the Zr-Al (111) and Sb atoms at the Zr-Sb (111) interfaces are augmented. The half Heusler MnZrTe alloy is a promising spin filter and spin source for spintronic devices, as our results illustration overall.