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 MnCl 2 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 MnCl 2 can be a promising candidate for the spintronics applications.