Controlling band gap of monolayer MnCl2 with LDA+U

Abstract

We performed the noncollinear first-principles calculations to control the band gap of 1T monolayer MnCl2 using LDA+U. It was shown that the increase of the band gap is proportional to the increase of the effective Coulomb energy U, as long as the magnetic moments of the atoms do not reduce. The reduction of the magnetic moment leads to the so-called low spin state, in which the magnetic moment is almost half of the magnetic moment of the high spin state. It seems that the monolayer MnCl2 can be a promising candidate for the spintronics applications.