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24 April 2024 |
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SiC(0001): a surface Mott-Hubbard insulator | | V.I. Anisimov
; A.E. Bedin
; M.A. Korotin
; G. Santoro
; S. Scandolo
; E. Tosatti
; | | Date: |
24 Mar 1999 | | Subject: | Strongly Correlated Electrons | cond-mat.str-el | | Abstract: | We present ab-initio electronic structure calculations for the Si-terminated SiC(0001)$sqrt{3} imessqrt{3}$ 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. | | Source: | arXiv, cond-mat/9903361 | | Services: | Forum | Review | PDF | Favorites | |
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