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Volumn 78, Issue 24, 2008, Pages

First-principles investigation of the atomic and electronic structure of the 4H-SiC(1102)-c (2×2) surface

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EID: 58149473307     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.245318     Document Type: Article
Times cited : (9)

References (44)
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    • We use as decay constants (in atomic units) 0.18, 0.50, and 1.00 (0.25, 1.00, and 2.86) for Si (C) atoms of the two outer surface layers as well as the silicon adatom. For the deeper layers of the slab, the decay constants 0.20 and 0.60 (0.35 1.70) are used for Si (C), while ten orbitals with a decay constant of 0.35 are employed for the saturating hydrogen atoms.
    • We use as decay constants (in atomic units) 0.18, 0.50, and 1.00 (0.25, 1.00, and 2.86) for Si (C) atoms of the two outer surface layers as well as the silicon adatom. For the deeper layers of the slab, the decay constants 0.20 and 0.60 (0.35 1.70) are used for Si (C), while ten orbitals with a decay constant of 0.35 are employed for the saturating hydrogen atoms.
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    • Our calculated lattice constants a=3.11 and c=10.17 Å overestimate the experimental values (Ref.) of 3.07 and 10.05 Å by about 1%, as is usual within GGA. Accordingly, an overestimate of this order occurs in the surface structure parameters, as well.
    • Our calculated lattice constants a=3.11 and c=10.17 Å overestimate the experimental values (Ref.) of 3.07 and 10.05 Å by about 1%, as is usual within GGA. Accordingly, an overestimate of this order occurs in the surface structure parameters, as well.
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