Controlling Band Gap of Monolayer MnCl2 with LDA+U
Teguh Budi Prayitno, Riser Fahdiran
Universitas Negeri Jakarta
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 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 the low spin state, in which the magnetic moment is almost half of the magnetic moment of the high spin state. It seems that the MnCl2 can be a candidate for the spintronics application.
Keywords: Band gap, MnCl2, Effective Coulomb energy
Topic: Physics