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Investigation of structural, electronic, magnetic, elastic and optical properties for the full Heusler alloy Fe2NbSn: DFT calculation and Monte Carlo simulation
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DOI：10.1016/j.mtla.2026.102820.png)
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Abstract
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In this study, a combined approach based on Density Functional Theory (DFT) and Monte Carlo (MC) simulations was employed to investigate the magnetic, Phonon stability, electronic, elastic, and optical properties of the Heusler alloy Fe₂NbSn. The DFT calculations revealed that Fe₂NbSn exhibits half-metallic behavior. The calculated elastic constants and derived mechanical properties demonstrated that the alloy is mechanically stable and ductile. Furthermore, the optical analysis showed that Fe₂NbSn exhibits strong absorption, pronounced dispersion, and high reflectivity. The magnetic analysis revealed that Fe atoms are the primary contributors to the total magnetic moment, with a local magnetic moment of 1.01 μB. The magnetic properties were further investigated using Monte Carlo simulations based on the three-dimensional spin-1 Ising model, enabling the investigation of the temperature dependence of the magnetization, magnetic susceptibility, specific heat, and Binder cumulant, as well as the determination of the critical exponents characterizing the phase transition. The simulation results indicate that Fe₂NbSn undergoes a ferromagnetic–paramagnetic phase transition at a Curie temperature of Tc ≈ 355 K, in good agreement with experimental data. The determined critical exponents (α ≈ 0.166; β ≈ 0.306; γ ≈ 1.218; ν ≈ 0.510) are consistent with those of the three-dimensional Ising model, confirming the observed universal critical behavior.
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