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Of course, this might be due to the fact that the proper parameter to consider in the case of Si is the IP, and that WF and IP trends may not necessarily be identical. To date, unfortunately, no data are available on the anisotropy of the Si IP; only the Si(111) IP has been measured (in Refs
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Of course, this might be due to the fact that the proper parameter to consider in the case of Si is the IP, and that WF and IP trends may not necessarily be identical. To date, unfortunately, no data are available on the anisotropy of the Si IP; only the Si(111) IP has been measured (in Refs. 111314).
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Due to the existence of slowly decaying surface states near the Fermi energy, we also had to use a very small value (0.0005 Ry) of the Gaussian smearing parameter to calculate the IP of the ideal surface. Larger values of the smearing parameter give rise to an unphysical linear dependence of the IP on the slab thickness (due to an incorrect relative filling of extended and surface states)
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Due to the existence of slowly decaying surface states near the Fermi energy, we also had to use a very small value (0.0005 Ry) of the Gaussian smearing parameter to calculate the IP of the ideal surface. Larger values of the smearing parameter give rise to an unphysical linear dependence of the IP on the slab thickness (due to an incorrect relative filling of extended and surface states).
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39
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85038970990
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Actually, the surface examined in Ref., is a (formula presented) geometry, with alternate left and right buckled dimers, which is a superstructure of the (formula presented) reconstruction examined here. The effect of the interaction between the dimers, however, is known to be very small (Ref
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Actually, the surface examined in Ref. 36 is a (formula presented) geometry, with alternate left and right buckled dimers, which is a superstructure of the (formula presented) reconstruction examined here. The effect of the interaction between the dimers, however, is known to be very small (Ref. 36).
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41
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We have also calculated the IP’s of the ideal (100) and (111) surfaces within the generalized gradient approximation (GGA), using the Perdew-Burke-Ernzerhof functional [, and, The GGA corrections were found to rigidly shift the LDA IP’s downward by 0.12 eV and to reduce the LDA work functions by 0.15 eV
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We have also calculated the IP’s of the ideal (100) and (111) surfaces within the generalized gradient approximation (GGA), using the Perdew-Burke-Ernzerhof functional [J P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett.77, 3865 (1996)]. The GGA corrections were found to rigidly shift the LDA IP’s downward by 0.12 eV and to reduce the LDA work functions by 0.15 eV.
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