SiC(0001): a surface Mott-Hubbard insulator

Details SiC(0001): a surface Mott-Hubbard insulator SiC(0001): a surface Mott-Hubbard insulator

1999-03-24

arxiv.org/abs/cond-mat/9903361v1

Physics

Condensed Matter

Strongly Correlated Electrons

RevTex, 4 pages, 4 eps-figures

Scientific paper

10.1103/PhysRevB.61.1752

We present ab-initio electronic structure calculations for the Si-terminated SiC(0001)$\sqrt{3}\times\sqrt{3}$ surface. While local density approximation (LDA) calculations predict a metallic ground state with a half-filled narrow band, Coulomb effects, included by the spin-polarized LDA+U method, result in a magnetic (Mott-Hubbard) insulator with a gap of 1.5 eV, comparable with the experimental value of 2.0 eV. The calculated value of the inter-site exchange parameter, J=30K, leads to the prediction of a paramagnetic Mott state, except at very low temperatures. The observed Si 2p surface core level doublet can naturally be explained as an on-site exchange splitting.

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