Electronic correlations at paramagnetic (001) and (110) NiO surfaces : Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of (110) NiO
We explore the interplay of electron-electron correlations and surface effects in the prototypical correlated insulating material, NiO. In particular, we compute the electronic structure, magnetic properties, and surface energies of the (001) and (110) surfaces of paramagnetic NiO using a fully charge self-consistent DFT+ dynamical mean-field theory method. Our results reveal a complex interplay b