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Surface relaxation and stress for 5d transition metals
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-2832-3293
2009 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 21, no 9Article in journal (Refereed) Published
Abstract [en]

Using the density functional theory, we present a systematic theoretical study of the layer relaxation and surface stress of 5d transition metals. Our calculations predict layer contractions for all surfaces, except for the ( 111) surface of face centered cubic Pt and Au, where slight expansions are obtained similarly to the case of the 4d series. We also find that the relaxations of the close packed surfaces decrease with increasing occupation number through the 5d series. The surface stress for the relaxed, most closely packed surfaces shows similar atomic number dependence as the surface energy. Using Cammarata's model and our calculated surface stress and surface energy values, we examine the possibility of surface reconstructions, which is in reasonable agreement with the experimental observations.

Place, publisher, year, edition, pages
2009. Vol. 21, no 9
Keyword [en]
ray-scattering measurements, pt(111) surface, reconstruction, au(111), phases, state
URN: urn:nbn:se:kth:diva-18179DOI: 10.1088/0953-8984/21/9/095007ISI: 000263414800008ScopusID: 2-s2.0-65449181121OAI: diva2:336225
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-01-28Bibliographically approved

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Vitos, Levente
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