Magnetoelectric flat band induced by a $\sqrt{3}\times\sqrt{3}$ charge density wave in monolayer CrSe$_2$

Abstract

We investigate the electronic and magnetic properties of the polar $\sqrt{3}\times\sqrt{3}$ charge-density-wave (CDW) phase of CrSe$_2$ using ab initio calculations. The CDW introduces a polar distortion out of the van der Waals plane that couples to the spin-polarized Cr d states resulting in a remarkably flat electronic band exactly at the Fermi level. We provide a microscopic understanding of the origin of the flat band by analyzing in detail the structural reconstruction, the effects of orbital hybridization, crystal-field splittings, spin-orbit coupling and electronic correlations. Our calculations show that due to the polar nature of the CDW distortion, an electric field can act as an external switch to induce the CDW phase, providing a way to manipulate strong correlations in the system.