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Fiolhais, C.7
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17
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85038345705
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Calculations with the LDA were carried out for the clean and several halogenated surfaces. They confirm the GGA results
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Calculations with the LDA were carried out for the clean and several halogenated surfaces. They confirm the GGA results.
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20
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0000824211
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A M. Rappe, K M. Rabe, E. Kaxiras, and J D. Joannopoulos, Phys. Rev. B41, 1227 (1990).
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22
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85038314491
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(unpublished)
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G. Kresse (unpublished).
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Kresse, G.1
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24
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85038317858
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Optimizations on the (formula presented) (formula presented) (formula presented), and (formula presented) cells were carried out with, -point meshes equivalent to a (formula presented) mesh, for a (formula presented) surface unit cell. For the (formula presented) and (formula presented) cells with (formula presented) meshes equivalent to (formula presented) cell were used. Final total energies were obtained from single point calculations with meshes equivalent to (formula presented). Symmetry was exploited and only irreducible, -points were used
-
Optimizations on the (formula presented) (formula presented) (formula presented), and (formula presented) cells were carried out with k-point meshes equivalent to a (formula presented) mesh 24 for a (formula presented) surface unit cell. For the (formula presented) and (formula presented) cells with (formula presented) meshes equivalent to (formula presented) cell were used. Final total energies were obtained from single point calculations with meshes equivalent to (formula presented). Symmetry was exploited and only irreducible k-points were used.
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25
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0034341834
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and references therein
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H J W. Zandvliet, Rev. Mod. Phys.72, 593 (2000), and references therein.
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Zandvliet, H.J.W.1
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27
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85038327545
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As a confirmation of the relevance of steric effects, notice that for Si(001)-H the (formula presented) structure is found to be more stable than the (formula presented) one by (formula presented) cell
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As a confirmation of the relevance of steric effects, notice that for Si(001)-H the (formula presented) structure is found to be more stable than the (formula presented) one by (formula presented) cell.
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28
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0001755142
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D. Rioux, F. Stepniak, R J. Pechman, and J H. Weaver, Phys. Rev. B51, 10 981 (1995).
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4244193879
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Bogusławski, P.1
M, Q.2
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Bernholc, J.4
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30
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85038265891
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The Br atoms in the trench are too deep into the surface to be imaged
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The Br atoms in the trench are too deep into the surface to be imaged.
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