Complex magnetic exchange, anisotropy and skyrmionic textures in two-dimensional FeXZ$_{2}$ (\textit{X} = Nb, Ta and \textit{Z} = S, Se, Te) ferromagnets (2504.00643v1)

Abstract: FeNbTe${2}$, long known as a van der Waals metallic system, has recently been resynthesized and shown to exhibit ferromagnetic order. In this study, using first-principles density functional theory (DFT), we aim to provide a deeper insight into the magnetic properties of FeNbTe${2}$ and its related compounds (FeXZ${2}$, \textit{X} = Nb, Ta; \textit{Z} = S, Se, Te), in their two-dimensional form, including their non-centrosymmetric Janus counterparts. Our results indicate that these materials are energetically, dynamically, thermally, and mechanically stable, supporting the possibility of FeNbTe${2}$ exfoliation and potential for experimental realization of new compounds. An evolutionary structure search suggests that FeNbTe${2}$ retains its monoclinic symmetry in the monolayer form. Our analysis of hopping parameters obtained from Wannierization of DFT bands shows that the nearest-neighbor magnetic interactions are primarily direct, while second-nearest and more distant interactions are mediated by the chalcogen atoms. Interestingly, although the second-nearest-neighbor interactions are smaller in magnitude, they appear to play a key role in determining the magnetic ordering in these systems. We also find evidence of canted magnetic anisotropy in FeXZ${2}$ compounds, with relatively strong magnetocrystalline anisotropy energy and easy-axis deviations of up to 41$^\circ$ from the out-of-plane direction-an uncommon and potentially useful feature for spintronic applications. Curie temperatures estimated from Monte Carlo simulations are below room temperature but above cryogenic levels for most compounds. Micromagnetic simulations revealed that Janus-structured FeNbSeTe can host N\'eel-type skyrmions even in the absence of an external magnetic field, making this compound a suitable candidate for further experimental studies.