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On the surface relaxation of transition metals
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-2832-3293
2008 (English)In: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 88, no 18-20, 2709-2714 p.Article in journal (Refereed) Published
Abstract [en]

First principles band structure calculations are presented for the layer relaxation of the close-packed surfaces of 5d transition metals. Anomalously large relaxations are found for group IVA and VIIA hcp metals. For these elements, the size of the layer relaxation exhibits an unusually slow decay with the distance from the surface. We argue that this phenomenon can be attributed to the peculiar flat and degenerate d-bands located close to the Fermi level in the L-A-H top-plane of the hcp Brillouin zone, and which are also responsible for the anomalously low [001] longitudinal optical phonon frequencies observed in these hcp metals.

Place, publisher, year, edition, pages
2008. Vol. 88, no 18-20, 2709-2714 p.
Keyword [en]
surface relaxation, transition metals, density functional theory, stress, energy
URN: urn:nbn:se:kth:diva-18002DOI: 10.1080/14786430802232561ISI: 000261172500012ScopusID: 2-s2.0-56749182337OAI: diva2:336047
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Vitos, Levente
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