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21544479196
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The differences between the various experimental data are partially due to differences in the samples and in the incident photon energy (varying between 115 and 150 eV)
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The differences between the various experimental data are partially due to differences in the samples and in the incident photon energy (varying between 115 and 150 eV).
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14
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0000164681
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In our calculations the occupation of the core level is decreased by one and the number of the outermost p electrons is increased by one. Screened Si2p pseudopotentials have been derived as in
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In our calculations the occupation of the core level is decreased by one and the number of the outermost p electrons is increased by one. Screened Si2p pseudopotentials have been derived as in A. Catellani, G. Galli, and F. Gygi, Phys. Rev. Lett. 77, 5090 (1996).
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Calculations for clean surfaces and surfaces with ad-atoms were performed with slabs containing 11 layers, with 16 atoms/layer, and ≃8 Å vacuum. Calculations for missing dimers and ad-dimers were carried out using 32 atoms/layer and six layers, with a defect on the uppermost layer. The slab was Si-terminated on the top and C-terminated, with a semiconducting bridge reconstruction, on the bottom. We tested the effect on our results of both the extension of the vacuum region and the number of layers in the slab, the estimated errors being ≃0.1 and ≃0.05 eV, respectively
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Calculations for clean surfaces and surfaces with ad-atoms were performed with slabs containing 11 layers, with 16 atoms/layer, and ≃8 Å vacuum. Calculations for missing dimers and ad-dimers were carried out using 32 atoms/layer and six layers, with a defect on the uppermost layer. The slab was Si-terminated on the top and C-terminated, with a semiconducting bridge reconstruction, on the bottom. We tested the effect on our results of both the extension of the vacuum region and the number of layers in the slab, the estimated errors being ≃0.1 and ≃0.05 eV, respectively.
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19
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24844473951
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The difference has been computed by aligning the averages of the self-consistent potential in two slabs, representing an equilibrium and a strained bulk, respectively [The alignment is done following
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The difference has been computed by aligning the averages of the self-consistent potential in two slabs, representing an equilibrium and a strained bulk, respectively [The alignment is done following A. Baldereschi, S. Baroni, and R. Resta, Phys. Rev. Lett. 61, 734 (1989)].
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0001327204
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24
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21544478128
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The optimized geometry of the ad-dimer parallel to the (2×1) rows gives a buckled dimer of length 2.24 Å, with atoms sitting 1.9 and 1.35 Å from the surface, consistent with the results reported in Ref. 21
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The optimized geometry of the ad-dimer parallel to the (2×1) rows gives a buckled dimer of length 2.24 Å, with atoms sitting 1.9 and 1.35 Å from the surface, consistent with the results reported in Ref. 21.
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