Monolayer NbF4: a 4d1-analogue of cuprates.

ABSTRACT

The electronic structure and possible electronic orders in monolayer NbF4 are investigated by density functional theory and functional renormalization group. Because of the niobium-centered octahedra, the energy band near the Fermi level is found to derive from the 4dxy orbital, well separated from the other bands. Local Coulomb interaction drives the undoped system into an antiferromagnetic insulator. Upon suitable electron/hole doping, the system is found to develop [Formula see text] -wave superconductivity with sizable transition temperature. Therefore, the monolayer NbF4 may be an exciting 4d1 analogue of cuprates, providing a new two-dimensional platform for high-Tc superconductivity.