Influence of surface stress in the missing row reconstruction of fcc transition metals

Surface stress relief is often invoked as the driving force for surface reconstruction. The present ab initio total energy calculations show that it is not the case, at least for the missing row reconstruction undergone by the (1 1 0) surface of the face centered cubic transition metals. Instead, th...

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Bibliographic Details
Published in:Surface science 2006-12, Vol.600 (24), p.5131-5135
Main Authors: Olivier, Stéphane, Tréglia, Guy, Saúl, Andrés, Willaime, François
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Density functional calculations
Exact sciences and technology
Low-index single crystal surfaces
Physics
Surface energy
Surface relaxation and reconstruction
Surface stress
Transition metals
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Summary:Surface stress relief is often invoked as the driving force for surface reconstruction. The present ab initio total energy calculations show that it is not the case, at least for the missing row reconstruction undergone by the (1 1 0) surface of the face centered cubic transition metals. Instead, they show that the tendency to reconstruct or not is closely related to the sign and magnitude of the strain derivative of surface energy. Finally, they unambiguously confirm that relativistic effects are at the origin of this reconstruction.
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2006.08.046