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<p>Using ab initio calculations based on density functional theory with the generalized gradient approximation (GGA), the Janus GdTeI monolayer is predicted to have large valley polarization (VP). The thermodynamic, mechanical, and dynamical stability of the GdTeI monolayer is confirmed using ground-state energy and lattice dynamics. The spin-polarized band structure calculated with GGA+<i>U</i> shows semiconducting behavior. Considering spin–orbit coupling with GGA+<i>U</i>, a robust VP of 189 meV, which reaches a value of 200 meV at a biaxial strain of +4%, is found in GdTeI. The ferromagnetic (FM) and antiferromagnetic (AFM) calculations demonstrate that GdTeI is an AFM material for <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11664_2025_12351_Article_IEq1.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="46" /> </InlineMediaObject> <EquationSource Format="TEX">\(U \ge 3\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mi>U</mi> <mo>≥</mo> <mn>3</mn> </mrow> </math></EquationSource> </InlineEquation> eV, which is explained in terms of direct exchange interactions. The Néel temperature of GdTeI monolayer is calculated as 105 K. Tensile and compressive strain confirm the robustness of the AFM coupling in the GdTeI monolayer. The calculated magnetocrystalline anisotropy energy (MAE), indicating an in-plane magnetic moment orientation. Atomic orbital-resolved analysis shows that the MAE is predominantly determined by the Gd <i>d</i>-orbitals. The MAE constants are shown to be negative, which also indicates that the GdTeI monolayer prefers in-plane magnetization, suggesting possible applications in spin valves and thermally assisted magnetoresistive random-access memory (MRAM).</p>

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Valley Polarization and Magnetocrystalline Anisotropy Energy of the Antiferromagnetic Janus GdTeI Monolayer

  • 期刊论文

  • 发表日期：

    2025年9月17日

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  • Asghar Ali Jan,
  • Gul Rahman,
  • Imed Boukhris,
  • Mohammed Sultan Al-Buriahi,
  • Norah Alomayrah,
  • Imran Shakir

摘要

Using ab initio calculations based on density functional theory with the generalized gradient approximation (GGA), the Janus GdTeI monolayer is predicted to have large valley polarization (VP). The thermodynamic, mechanical, and dynamical stability of the GdTeI monolayer is confirmed using ground-state energy and lattice dynamics. The spin-polarized band structure calculated with GGA+U shows semiconducting behavior. Considering spin–orbit coupling with GGA+U, a robust VP of 189 meV, which reaches a value of 200 meV at a biaxial strain of +4%, is found in GdTeI. The ferromagnetic (FM) and antiferromagnetic (AFM) calculations demonstrate that GdTeI is an AFM material for \(U \ge 3\) U ≥ 3 eV, which is explained in terms of direct exchange interactions. The Néel temperature of GdTeI monolayer is calculated as 105 K. Tensile and compressive strain confirm the robustness of the AFM coupling in the GdTeI monolayer. The calculated magnetocrystalline anisotropy energy (MAE), indicating an in-plane magnetic moment orientation. Atomic orbital-resolved analysis shows that the MAE is predominantly determined by the Gd d-orbitals. The MAE constants are shown to be negative, which also indicates that the GdTeI monolayer prefers in-plane magnetization, suggesting possible applications in spin valves and thermally assisted magnetoresistive random-access memory (MRAM).