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Surface relaxation and surface stress of 4d transition metals
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-2832-3293
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2006 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 600, no 2, 395-402 p.Article in journal (Refereed) Published
Abstract [en]

Using the density functional theory formulated within the framework of the exact muffin-tin orbitals method, we present a systematic study of the top layer relaxation and surface stress of 4d transition metals. Our calculations predict layer contractions for most surfaces. We also find that the relaxations of the close packed surfaces decrease with increasing atomic number through the 4d series. We propose that the relaxation is mainly due to the reduction of the number of sp electrons in the surface layer relative to bulk. The surface stress is found to be very sensitive to the relaxation and, therefore, an accurate determination of the layer relaxation is necessary for obtaining reliable values for the surface stress. Comparing the top layer relaxations for the close packed surfaces, we see essential deviations between data derived in different ab initio calculations. At the same time, the overall trend for the present surface stress of 4d metals is in reasonable agreement with recent full-potential data.

Place, publisher, year, edition, pages
2006. Vol. 600, no 2, 395-402 p.
Keyword [en]
density functional calculations, surface relaxation, surface stress, transition metals, low index single crystal surfaces, multilayer relaxation, ag(110) surface, lattice contraction, leed, energy, ag, cu, crystallography, reconstruction, diffraction
URN: urn:nbn:se:kth:diva-15449DOI: 10.1016/j.susc.2005.10.039ISI: 000235541100021ScopusID: 2-s2.0-31344451891OAI: diva2:333490
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Vitos, LeventeAhuja, RajeevJohansson, Börje
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