Stable Half-Metallic Monolayers of FeCl${}_2$

Abstract

The structural, electronic and magnetic properties of single layers of Iron Dichloride (FeCl${}_2$) were calculated using first principles calculations. We found that the 1T phase of the single layer FeCl${}_2$ is 0.17 eV/unit cell more favorable than its 1H phase. The structural stability is confirmed by phonon calculations. We found that 1T-FeCl${}_2$ possess three Raman-active (130, 179 and 237 cm${}^{-1}$) and one Infrared-active (279 cm${}^{-1}$) phonon branches. The electronic band dispersion of the 1T-FeCl${}_2$ is calculated using both GGA-PBE and DFT-HSE06 functionals. Both functionals reveal that the 1T-FeCl${}_2$ has a half-metallic ground state with a Curie temperature of 17 K.

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