Energetics of vicinal surfaces of fcc (111) transition metals

Journal Article · Thu Feb 01 04:00:00 EST 1996 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.53.4083· OSTI ID:278766

Papadia, S; Desjonqueres, M C ^[1]; Spanjaard, D ^[2]

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1. Commissariat a lEnergie Atomique, Direction des Sciences de la Matiere Departement de Recherche sur l Etat Condense, Les Atomes et les Molecules Service de Recherche sur les Surfaces et lIrradiation de la Matiere, Centre dEtudes de Saclay, F-91191 Gif sur Yvette (France)
2. Laboratoire de Physique des Solides, Universite Paris Sud, F-91405 Orsay (France)

We investigate vicinal surfaces of fcc (111) transition metals with close-packed step edges in the tight-binding model. There are two types of such vicinals, {ital A} and {ital B}, since there exist two types of steps with close-packed edges obtainable on fcc (111) surfaces. We calculate energies and energy differences of these vicinal surfaces, their steps, and the interaction between steps for a number of terrace widths. It is seen that steps of type {ital A} are preferred for metals with high {ital d} band fillings (e.g., Pt) while for lower {ital d} band fillings (e.g., Ir), steps of type {ital B} are more stable. Finally, the interaction energy between steps is shown to be a (decaying) oscillatory function with both terrace width and band filling. Its magnitude is found to be comparable to the elastic interaction energy between steps at short distances and low temperatures.

• OSTI ID: 278766
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 7 Vol. 53; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ELECTRONIC STRUCTURE
FCC LATTICES
INTERACTIONS
METALS
SURFACE ENERGY
TEMPERATURE ZERO K
TIGHT BINDING APPROXIMATION
TRANSITION ELEMENTS