Thermoelectric conductivity of monolayer FeCl2 under LDA+U

Abstract

We investigated the influence of Coulomb repulsion via the LDA+U method on the thermoelectric conductivity of monolayer 1T-FeCl2. As the spin-orbit coupling is included, the state transition from metallic state to insulating state appears as the Coulomb repulsion increases, in good agreement with previous results. This is also followed by reduction of thermoelectric conductivity. Nevertheless, the magnetic moment remains unchanged as the Coulomb parameter increases, thus keeping the magnetism in monolayer FeCl2. This indicates that the Coulomb repulsion reduces the thermoelectric conductivity but keeps the magnetism in FeCl2.