Dependence of electronic properties on Coulomb repulsion and electric field in single layer FeI2

Abstract

The Coulomb repulsion was applied in the framework of LDA+U approach and electric field to find out the electronic properties of a single layer 1T-FeI2. This calculation relies on the density functional theory of non-collinear magnetic structure. From the curve of energy dispersion, increasing the Coulomb parameter and electric field yields an electronic transition from a metallic state to an insulating state. This only holds in case the spin-orbit coupling is incorporated. While the magnetism still holds as the Coulomb parameter is tuned, the magnetism vanishes as the electric field is included. However, as the magnetism disappears, the spin splitting appears when increasing the electric field. This indicates that the Coulomb repulsion and electric field give a prominent impact on the electronic properties in the single layer FeI2 as the spin-orbit coupling is included.