Applicability of the broken-bond rule to the surface energy of the fcc metals

We apply the Green's function based full-potential (FP) screened Korringa-Kohn-Rostoker method in conjunction with the local density approximation to study the surface energies of the noble and the fee transition and sp metals. The orientation dependence of the transition metal surface energies can be well described taking into account only the broken bonds between first neighbors and quite similar to the behavior we recently found for the noble metals [I. Galanakis et al., Europhys. Lett., in press]. The (111), (100) surfaces of the sp metals show a jelliumlike behavior but for the more open surfaces we find again the noble metals behavior but with larger deviations from the broken-bond rule as compared to the transition metals. Finally we show that the use of the FP is crucial to obtain accurate surface energy anisotropy ratios for the vicinal surfaces. (C) 2002 Elsevier Science B.V. All rights reserved.