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<p>In this study, we investigate the electronic and magnetic characteristics of the (111) and (001) surfaces and the (111) interface of the MnZrSi half-metallic alloy using density functional theory. The material is identified as a half-metal ferromagnetic, with an equilibrium lattice parameter of 5.97 Å, and exhibiting significant spin polarization with high magnetic moment of 3 μ<sub>B</sub>, alongside an semiconductor energy gap of 1.30 eV and a half-metal gap of 0.11 eV in the upper spin channel. The half-metallic feature is maintained at the ZrSi (001), Zr (111), and Si (111) surfaces, while it declines at the Mn (111) and Mn (001) surfaces. However, at the MnZrSi/CdSe (111) interface, the whole half-metallic characteristic is compromised at the Zr-Cd (111) configuration, but the Zr-Se (111) configuration exhibits full spin polarization. The magnetic moments of Si and Zr atoms at the Zr-Cd (111) contact are observed to double, with Si atoms exhibiting positive moments and Zr atoms displaying negative moments.</p>

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Analysis of the electronic and magnetic properties of half-metallicity at the MnZrSi surfaces and MnZrSi/CdSe (111) interface

  • 期刊论文

  • 发表日期：

    2026年3月11日

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

摘要

In this study, we investigate the electronic and magnetic characteristics of the (111) and (001) surfaces and the (111) interface of the MnZrSi half-metallic alloy using density functional theory. The material is identified as a half-metal ferromagnetic, with an equilibrium lattice parameter of 5.97 Å, and exhibiting significant spin polarization with high magnetic moment of 3 μB, alongside an semiconductor energy gap of 1.30 eV and a half-metal gap of 0.11 eV in the upper spin channel. The half-metallic feature is maintained at the ZrSi (001), Zr (111), and Si (111) surfaces, while it declines at the Mn (111) and Mn (001) surfaces. However, at the MnZrSi/CdSe (111) interface, the whole half-metallic characteristic is compromised at the Zr-Cd (111) configuration, but the Zr-Se (111) configuration exhibits full spin polarization. The magnetic moments of Si and Zr atoms at the Zr-Cd (111) contact are observed to double, with Si atoms exhibiting positive moments and Zr atoms displaying negative moments.