Stable Half-Metallic Monolayers of FeCl$_2$

TL;DR

This study predicts that monolayer 1T-FeCl$_{2}$ is a stable, half-metallic material with potential magnetic applications, confirmed by first-principles calculations of its structural, vibrational, and electronic properties.

Contribution

First-principles calculations reveal that 1T-FeCl$_{2}$ monolayer is more stable than 1H phase and exhibits half-metallicity with specific vibrational characteristics.

Findings

1T-FeCl$_{2}$ is more stable than 1H phase by 0.17 eV/unit cell.

The monolayer exhibits half-metallic electronic structure.

Curie temperature of 17 K for magnetic ordering.

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.