On the charge and magnetic ordering in monolayer NbSe2: a first principles study
Abstract
Monolayer NbSe2 has recently been shown to be a 2-dimensional superconductor, with a competing charge-density wave (CDW) order. This work investigates the electronic structure of monolayer NbSe2 based on first principles calculations, focusing on charge and magnetic orders in connection to the superconductivity. It is found that decreased screening in the monolayer NbSe2 with a perfect lattice exhibits magnetic instability, which is removed by the formation of CDW. Two energetically competitive but distinct 3×3 CDW structures are revealed computationally, which have a significant impact on the Fermi surface. The relations of the potential CDW phases with experimental structure and the coexisting superconductivity are discussed.
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