caa a22 4500 463215265 CHVBK 20180405153154.0 cr unu---uuuuu 170326e20070601xx s 000 0 eng 10.1007/s00339-007-3951-7 doi (NATIONALLICENCE)springer-10.1007/s00339-007-3951-7 The three-dimensional equilibrium crystal shape of Pb: Recent results of theory and experiment [Elektronische Daten] [H.P. Bonzel, D.K. Yu, M. Scheffler] The three-dimensional equilibrium crystal shape (ECS) is constructed from a set of 35 orientation-dependent surface energies of fcc Pb which are calculated by density functional theory in the local-density approximation and distributed over the [110] and [001] zones of the stereographic triangle. Surface relaxation has a pronounced influence on the equilibrium shape. The (111), (100), (110), (211), (221), (411), (665), (15,1,1), (410) and (320) facets are present after relaxation of all considered surfaces, while only the low-index facets (111), (100) and (110) exist for the unrelaxed ECS. The result for the relaxed Pb crystal state is in support of the experimental ECS of Pb at 320-350K. On the other hand, approximating the surface energies of vicinal surfaces by assuming a linear relationship between the Pb(111) first-principles surface energy and the number of broken bonds of surface atoms leads to a trivial ECS that shows only (111) and (100) facets, with a sixfold symmetric (111) facet instead of the correct threefold symmetry. It is concluded that the broken bond rule in this simple linear form is not a suitable approximation for obtaining the proper three-dimensional ECS and correct step formation energies. Springer-Verlag, 2007 Bonzel H.P. Institut für Bio- und Nanosysteme, IBN-3, Forschungszentrum Jülich, 52425, Jülich, Germany aut Yu D.K. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany aut Scheffler M. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany aut Applied Physics A Springer-Verlag 87/3(2007-06-01), 391-397 0947-8396 87:3<391 2007 87 339 https://doi.org/10.1007/s00339-007-3951-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00339-007-3951-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bonzel H.P. Institut für Bio- und Nanosysteme, IBN-3, Forschungszentrum Jülich, 52425, Jülich, Germany aut NATIONALLICENCE 700 1- Yu D.K. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany aut NATIONALLICENCE 700 1- Scheffler M. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany aut NATIONALLICENCE 773 0- Applied Physics A Springer-Verlag 87/3(2007-06-01), 391-397 0947-8396 87:3<391 2007 87 339 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer