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4 adsorbate. Therefore, the charge related to the former extends deeper into the vacuum under the influence of the tip-induced field.
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18344380051
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note
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At the DFT-LDA level, the results obtained with the six-layer slab were found to agree very well with those obtained on a ten-layer.
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23
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18344371977
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note
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2g, it does not affect significantly the band structure on the whole.
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18344373961
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note
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4 molecules) were found to differ by less than 0.1 eV when the cutoff was increased from 9 to 16 Ry.
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18344375432
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note
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The weights are calculated by projecting the wave functions on the (3s, 3p) C and Si atomic orbitals. Such a projection captures on the average 98% of the eigenstates charge.
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34
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18344375788
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note
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up band is shifted up by 0.05 to 0.20 eV depending on the k point. The +0.10 eV rigid shift assumed here is an intermediate value, and we checked that it does not affect significantly the calculated STM images.
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35
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18344376863
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note
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To calculate the STM images including the extrapolated self-interaction corrections, we consider that the quasi-particle wave functions do not differ significantly from the DFT-LDA ones. This could be checked by computing the so called off-diagonal elements within a full GW calculation.
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36
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