Effects of strong electron correlations and van der Waals interactions in the physical properties of bulk and 2D FeCl2
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Date
2026
Journal Title
Journal ISSN
Volume Title
Publisher
Cambridge University Press
Abstract
© 2025 The AuthorsWe 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 the description of its physicochemical properties. 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. 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.
Description
Keywords
Electronic structure, First-principles calculations, Magnons, Mechanical stability, Spintronics, TMDH compounds