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  • Title: U parameter of the mott-hubbard insulator 6H-SiC(0001)-(sqrt.
    Author: Rohlfing M, Pollmann J.
    Journal: Phys Rev Lett; 2000 Jan 03; 84(1):135-8. PubMed ID: 11015853.
    Abstract:
    The 6H-SiC(0001)-(sqrt[3]xsqrt[3])R30 degrees surface exhibits one half-filled localized dangling-bond orbital per surface unit cell. Its electronic structure can accurately be described as a Mott-Hubbard insulator. We investigate its spectrum by a spin-polarized ab initio quasiparticle calculation. The resulting band structure shows one occupied and one empty surface band, separated by a direct band gap of 1.95 eV. Since the band gap in the spectrum of the Hubbard model is directly given by the on-site Coulomb-interaction parameter U of the dangling-bond orbital, our results allow for a reliable determination of U = 1.95 eV.
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