Controlling Electronic Properties of FeCl2 Monolayer under LDA+U Approach

The electronic properties of FeCl2 monolayer were inspected by using the LDA+U approach and including the spin-orbit interaction. By observing the band dispersion, it was shown that the metallic state changes to the insulating state by increasing the Coulomb repulsion. Moreover, the band gap and magnetic moment of Fe atom also increase as the Coulomb repulsion increases. For the magnetic state, it was also found that the ferromagnetic ground state was shifted to the antiferromagnetic ground state as tuning the Coulomb repulsion. It can be deduced that combining the spin-orbit interaction and Coulomb repulsion controls the electronic properties of FeCl2 monolayer.