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<p>Recently resynthesized FeNbTe<sub>2</sub> has been confirmed to exhibit ferromagnetism. Using first-principles methods, we investigate the magnetic properties of two-dimensional FeXZ<sub>2</sub> (<i>X</i> = Nb, Ta; <i>Z</i> = S, Se, Te) compounds, including their non-centrosymmetric Janus counterparts. These materials are found to be energetically, dynamically, thermally, and mechanically stable, indicating that FeNbTe<sub>2</sub> can be exfoliated and that new related compounds could be realized experimentally. Analysis of hopping parameters reveals that nearest-neighbor magnetic interactions are primarily direct, while second-nearest and more distant interactions are mediated by chalcogen atoms. Despite their smaller magnitude, second-nearest interactions play a decisive role in magnetic ordering. We identify canted magnetic anisotropy with strong magnetocrystalline anisotropy energy and easy-axis tilts of up to 41<sup>∘</sup>, an uncommon feature favorable for spintronics. Monte Carlo simulations yield Curie temperatures below room temperature, while micromagnetic simulations predict that Janus FeNbSeTe can host zero-field Néel-type skyrmions, making it a promising target for experiments.</p>

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Complex magnetic exchange, anisotropy and skyrmionic textures in 2D ferromagnets with transition metals and chalcogens

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年4月1日

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  • Soheil Ershadrad,
  • Nikola Machacova,
  • Arnob Mukherjee,
  • Vladislav Borisov,
  • Olle Eriksson,
  • Biplab Sanyal

摘要

Recently resynthesized FeNbTe2 has been confirmed to exhibit ferromagnetism. Using first-principles methods, we investigate the magnetic properties of two-dimensional FeXZ2 (X = Nb, Ta; Z = S, Se, Te) compounds, including their non-centrosymmetric Janus counterparts. These materials are found to be energetically, dynamically, thermally, and mechanically stable, indicating that FeNbTe2 can be exfoliated and that new related compounds could be realized experimentally. Analysis of hopping parameters reveals that nearest-neighbor magnetic interactions are primarily direct, while second-nearest and more distant interactions are mediated by chalcogen atoms. Despite their smaller magnitude, second-nearest interactions play a decisive role in magnetic ordering. We identify canted magnetic anisotropy with strong magnetocrystalline anisotropy energy and easy-axis tilts of up to 41∘, an uncommon feature favorable for spintronics. Monte Carlo simulations yield Curie temperatures below room temperature, while micromagnetic simulations predict that Janus FeNbSeTe can host zero-field Néel-type skyrmions, making it a promising target for experiments.