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The large-(formula presented) limit of the surface energy is 0.18 eV using the GGA, consistent with the previous theoretical estimate in Ref. 14, but is significantly smaller than the experimental value of about 0.37 eV. The LDA gives a better value of 0.25 eV per surface atom. For the work function, the GGA and LDA give large-(formula presented) limits of 3.8 and 4.0 eV, respectively, in good agreement with the experimental value of 4.05 eV
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The large-(formula presented) limit of the surface energy is 0.18 eV using the GGA, consistent with the previous theoretical estimate in Ref. 14, but is significantly smaller than the experimental value of about 0.37 eV. The LDA gives a better value of 0.25 eV per surface atom. For the work function, the GGA and LDA give large-(formula presented) limits of 3.8 and 4.0 eV, respectively, in good agreement with the experimental value of 4.05 eV.
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