Electronic structure of the CuO monolayer in the paramagnetic phase considering the Coulomb interactions

Abstract

The electronic structure of the CuO monolayer is investigated taking into account the intra- and interatomic Coulomb interactions on copper and oxygen atoms. Local Coulomb interactions and covalence effects are treated exactly when constructing quasiparticle excitations using the generalized tight-binding method (GTB). The electronic system is described in the hole representation within the eight-band p-d model including long-range hoppings up to four nearest neighbors with parameters obtained from calculations using the density functional theory. Using the multiband Hubbard model, we calculated the dependencies of the band structure of quasiparticle excitations, Fermi surfaces, constant energy maps at the top of the valence band, band gap values and contributions of different orbitals to states at the top of the valence band in the regime of strong intra-atomic Coulomb interactions on copper for different values of the intra-atomic interaction on oxygen $U_p$ and the interatomic copper-oxygen interaction $V_{pd}$. It is shown that the system goes from the insulating state with d-states at the top of the valence band to the metallic state in which the main contribution to low-energy excitations is made by oxygen orbitals depending on the values of the parameters $U_p$ and $V_{pd}$.