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• W2149016633 abstract "We report the results of ab-initio calculations of structural properties of hexagonal 6H–SiC(0001) surfaces. The calculations have been carried out self-consistently within local density approximation employing supercell geometries, smooth norm-conserving pseudopotentials in separable form and Gaussian orbital basis sets. We have investigated several structural models for adatom-induced [Formula: see text] reconstructions with adsorbed Si or C adatoms or trimers residing in threefold-symmetric T 4 or H 3 positions above Si- or C-terminated substrate surfaces, respectively. In the case of the Si-terminated substrate surface our results favor Si adatoms in T 4 sites as optimal configuration in very good agreement with experimental data. For the C-terminated substrate surface our results indicate that none of the investigated [Formula: see text] adatom or trimer configurations is the optimal surface structure." @default.
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• W2149016633 date "1998-02-01" @default.
• W2149016633 modified "2023-09-24" @default.
• W2149016633 title "Structure of 6H–SiC(0001) Surfaces from AB-Initio Calculations" @default.
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• W2149016633 doi "https://doi.org/10.1142/s0218625x98000372" @default.
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