Influence of LDA+U on band dispersion in monolayer MCl2 (M: Fe, Co)
Teguh Budi Prayitno, Riser Fahdiran

Universitas Negeri Jakarta

Abstract

We investigated the effect of LDA+U on the band dispersions in 1T monolayer FeCl2 and CoCl2 within the self-consistent noncollinear calculation. As shown in the band dispersion, FeCl2 is metallic while CoCl2 is insulating. When the effective Coulomb energy is taken into account, FeCl2 is metallic without band gap while the band gap in CoCl2 increases as the Coulomb energy increases. Thus, the band gap in CoCl2 can be effectively controlled by the Coulomb energy, thus it is feasible for the spintronic development.

Keywords: Metal dihalides, LDA+U, band gap

Topic: Physics