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Applicability of the Broken-Bond Rule to the Surface Energy of the fcc Metals
We apply the Green's function based full-potential screened
Korringa-Kohn-Rostoker method in conjunction with the local density
approximation to study the surface energies of the noble and the fcc transition
and metals. The orientation dependence of the transition metal surface
energies can be well described taking into account only the broken bonds
between first neighbors, quite analogous to the behavior we recently found for
the noble metals [see cond-mat/0105207]. The (111) and (100) surfaces of the
metals show a jellium like behavior but for the more open surfaces we find
again the noble metals behavior but with larger deviation from the broken-bond
rule compared to the transition metals. Finally we show that the use of the
full potential is crucial to obtain accurate surface energy anisotropy ratios
for the vicinal surfaces.Comment: 13 pages, 5 figures, to appear in July in Surface Science Vol. 511,1
(2002