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1642489397
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note
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Although a few spots of the (3 × 4) superstructure are missing in the LEED image shown in Figure 2a, they are clearly visible in the LEED pattern taken at different beam energies and/or geometrical conditions, unequivocally confirming the superstructure identification.
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31
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1642529987
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note
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To obtain this relative formation energy, the total energy of the 3 × 4 structure optimized with 4 k points was calculated with a uniform mesh of 8 special k points in the irreducible BZ and compared to the total energy of the √3 × √3 structure computed with a uniform mesh of 24 special k points in the irreducible BZ to achieve a comparable sampling.
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