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Semiconductor surfaces with narrow surface bands provide unique playgroundsto search for Mott-insulating state. Recently, a combined experimental andtheoretical study [Phys. Rev. Lett. 114, 247602 (2015)] of the two-dimensional(2D) Sn atom lattice on a wide-gap SiC(0001) substrate proposed a Mott-typeinsulator driven by strong on-site Coulomb repulsion U. Our systematicdensity-functional theory (DFT) study with local, semilocal, and hybridexchange-correlation functionals shows that the Sn dangling-bond state largelyhybridizes with the substrate Si 3p and C 2p states to split into three surfacebands due to the crystal field. Such a hybridization gives rise to thestabilization of the antiferromagnetic order via superexchange interactions.The band gap and the density of states predicted by the hybrid DFT calculationagree well with photoemission data. Our findings not only suggest that theSn/SiC(0001) system can be represented as a Slater-type insulator driven bylong-range magnetism, but also have an implication that taking into accountlong-range interactions beyond the on-site interaction would be of importancefor properly describing the insulating nature of Sn/SiC(0001).

Mott- versus Slater-type Insulating Nature of Two-Dimensional Sn Atom Lattice on SiC(0001)