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Anomalous surface relaxation in hcp 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: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 78, no 19Article in journal (Refereed) Published
Abstract [en]

First-principles total-energy calculations indicate anomalously large surface relaxations for groups IVA and VIIA hcp metals. In addition, for group VIIA elements the magnitude of the layer relaxation exhibits an unusually slow decay with the distance from the surface. We argue that the above phenomena can be traced back to the peculiar Fermi surface of groups IVA and VIIA hcp metals. Namely, the anomalous surface relaxation appears as a consequence of low-energy excitations with near 2k(F) wave vectors, which is also reflected by the flat and degenerate d bands located close to the Fermi level in the L-A-H plane of the hcp Brillouin zone.

Place, publisher, year, edition, pages
2008. Vol. 78, no 19
Keyword [en]
ab initio calculations, Brillouin zones, density functional theory, Fermi level, Fermi surface, hafnium, rhenium, surface structure, technetium, total energy, zirconium, stress, dynamics, energy, phonons, trends
URN: urn:nbn:se:kth:diva-18115DOI: 10.1103/PhysRevB.78.195414ISI: 000262607800100ScopusID: 2-s2.0-57149122591OAI: diva2:336161
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Vitos, Levente
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