Stable half-metallic monolayers of FeCl2

Abstract

The structural, electronic and magnetic properties of single layers of Iron Dichloride (FeCl2) were calculated using first principles calculations. We found that the 1T phase of the single layer FeCl2 is 0.17 eV/unit cell more favorable than its 1H phase. The structural stability is confirmed by phonon calculations. We found that 1T-FeCl2 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-FeCl2 is calculated using both GGA-PBE and DFT-HSE06 functionals. Both functionals reveal that the 1T-FeCl2 has a half-metallic ground state with a Curie temperature of 17 K.

Half-metals and half-semiconductors in a transition metal doped SnSe2 monolayer: a first-principles study

“…However, most of pristine graphene-like 2D materials have been found to be nonmagnetic, and several ones were predicted to be HMMs and HSCs. [7][8][9][10] The emergence of magnetism in 2D materials usually needs external electric eld, edgefunctionalizing, vacancy, defect, strain and doping. 8,11,12 Experimentally, substitutional doping has been proved to be Fig.…”

First-principles study of anomalous Nernst effect in half-metallic iron dichloride monolayer

“…These calculated structural parameter values of the monolayer were in good agreement with those reported in previous theoretical studies on FeCl 2 . [26][27][28][29] The calculated lattice constants for monolayer FeCl 2 were similar to those of bulk FeCl 2 , a = 3.6 Å. 30,31 The thermoelectric coefficient can be obtained based on the linear response of the charge current, which is given as j = σijE + αij(−∇T), where σij and αij are the conductivity tensors and thermoelectric conductivity tensors, respectively, E is the electric field, and ∇T is the temperature gradient.…”

First-principles Study of Spiral Spin Density Waves in Monolayer MnCl2 Using Generalized Bloch Theorem

“…According to Ref. 40, in which the authors discussed the 1T monolayer FeCl 2 , the exchange parameter is given by J i j = (1/12)∆E xc /M 2 . Here, the multiplier 1/12 is intended to overcome the double counting in the summation because one Mn atom is surrounded by six nearest neighbour Mn atoms.…”