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

Abstract

We performed first-principles simulations to elucidate the transverse thermoelectric effect (anomalous Nernst effect) of the half-metallic FeCl2 monolayer. We analyzed its thermoelectricity based on the semiclassical transport theory including the effect of Berry curvature and found that carrier-doping induced a large anomalous Nernst effect that was ∼6.65 μV/K at 100 K if we assumed 10 fs for the relaxation time. This magnitude originates in a large Berry curvature at the K-point of a hexagonal Brillouin zone. These results suggest that two-dimensional ferromagnetic half-metallic materials can potentially be used in thermoelectric devices.