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Volumn 74, Issue 3, 2006, Pages

Energetic stability, equilibrium geometry, and electronic properties of Bi-induced Si (001) - (2×n) surfaces

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EID: 33745742606     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.74.035301     Document Type: Article
Times cited : (9)

References (35)
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    • For both type-I and type-II structural models we have used an energy cutoff of 12 Ry for the plane wave expansion, and a 4×6 surface unit cell, with 8 ML of Si plus 56 ML of (topmost) Bi, and 1 ML of H at the botton layer of the slab (260 atoms per supercell). For this supercell we used a vacuum region of 11.74. Again, we have used the same supercell, for type-I and type-II models, in order to keep the same convergence criterion.
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