<p>Two-dimensional magnetic materials offer exciting possibilities for spintronic applications due to their tunable properties and reduced dimensionality. In this study, we employ density functional theory-based first-principles calculations to investigate the strain-dependent magnetic and electronic properties of monolayer FeCl<InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>. The unstrained monolayer exhibits a robust ferromagnetic ground state with half-metallic character, and the Fe<InlineEquation ID="IEq4"> <EquationSource Format="TEX">\(^{2+}\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mrow /> <mrow> <mn>2</mn> <mo>+</mo> </mrow> </mmultiscripts> </math></EquationSource> </InlineEquation> ions remain in a high-spin configuration across the strain range of <InlineEquation ID="IEq5"> <EquationSource Format="TEX">\(-5\%\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mo>-</mo> <mn>5</mn> <mo>%</mo> </mrow> </math></EquationSource> </InlineEquation> to <InlineEquation ID="IEq6"> <EquationSource Format="TEX">\(+5\%\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mo>+</mo> <mn>5</mn> <mo>%</mo> </mrow> </math></EquationSource> </InlineEquation>, indicating no spin-crossover transition. The Curie temperature, estimated via a mean-field Heisenberg model, is approximately 16&#xa0;K. Notably, magnetocrystalline anisotropy energy calculations reveal a strain-induced reorientation of the magnetic easy axis from in-plane to out-of-plane at around 4% tensile strain, providing a controllable handle for spintronic device design. Phonon dispersion and formation energy analyses confirm the dynamical and thermodynamic stability of the monolayer. These results highlight the potential of FeCl<InlineEquation ID="IEq7"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation> as a stable, strain-tunable platform for 2D spintronic applications. Future studies involving substrate effects, chemical doping, or heterostructure engineering may further enhance magnetic ordering and broaden the material’s applicability in low-dimensional device architectures.</p>

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Strain-induced magnetic anisotropy and spin reorientation in monolayer FeCl\(_2\): a first-principles study

  • Soumyajit Sarkar

摘要

Two-dimensional magnetic materials offer exciting possibilities for spintronic applications due to their tunable properties and reduced dimensionality. In this study, we employ density functional theory-based first-principles calculations to investigate the strain-dependent magnetic and electronic properties of monolayer FeCl \(_2\) 2 . The unstrained monolayer exhibits a robust ferromagnetic ground state with half-metallic character, and the Fe \(^{2+}\) 2 + ions remain in a high-spin configuration across the strain range of \(-5\%\) - 5 % to \(+5\%\) + 5 % , indicating no spin-crossover transition. The Curie temperature, estimated via a mean-field Heisenberg model, is approximately 16 K. Notably, magnetocrystalline anisotropy energy calculations reveal a strain-induced reorientation of the magnetic easy axis from in-plane to out-of-plane at around 4% tensile strain, providing a controllable handle for spintronic device design. Phonon dispersion and formation energy analyses confirm the dynamical and thermodynamic stability of the monolayer. These results highlight the potential of FeCl \(_2\) 2 as a stable, strain-tunable platform for 2D spintronic applications. Future studies involving substrate effects, chemical doping, or heterostructure engineering may further enhance magnetic ordering and broaden the material’s applicability in low-dimensional device architectures.