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Creators/Authors contains: "Romero, AH"

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  1. We conducted a first-principles study of FeCl2, focusing on the significance of strong electron correlations using the GGA+U approximation and van der Waals (vdW) interactions to enhance its physicochemical properties description. Our results provide an excellent characterization of both the bulk CdCl2-type structure and the 2D phase 1T crystal structure. We found that both phases were elastically and dynamically stable, showing good agreement with the experimental data from IR, Raman, inelastic neutron scattering, and magnetic measurements. The impact of the FeCl2 dimensionality is discussed in detail. Additionally, we investigated the less-explored distorted 1T phase (1T’), where structural distortions introduce anisotropies that notably affect its properties, particularly its semiconducting behavior. Moreover, our analysis of the magnon spectrum aligns with the recently characterized magnetic properties of the FM 1T phase. Simultaneously, magnetic anisotropy calculations revealed that the 1T’ configuration exhibits greater stability in the presence of an external magnetic field. 
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