Surface energy and stress release by layer relaxation

Kwon, S. K.; Nabi, Z.; Kádas, Krisztina; Vitos, Levente; Kollár, János; Johansson, Börje; Ahuja, Rajeev

doi:10.1103/physrevb.72.235423

Cited by 46 publications

(51 citation statements)

References 30 publications

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“…The multilayer relaxations show that for most 5d metals the relaxation decays relatively fast with the distance from the surface, the only exception being Re. A similar anomalous behavior was found in the case of hcp Tc [8].…”

Section: Resultssupporting

confidence: 54%

“…Using the present results together with our previous theoretical data obtained for the 4d series [8,9], we carry out a systematic analysis of the layer relaxation in transition metals. We show that there is a remarkable inward relaxation at the beginning and in the middle of the series, which decreases gradually with increasing d electron number and ends up in a small outward relaxation for the late transition and noble metal surfaces.…”

Section: To Cite This Versionmentioning

confidence: 99%

“…The simplest change in the crystal geometry at the surface is the layer relaxation. In particular, the surface stress [46], being a fundamental parameter in surface reconstruction [4,7], varies nearly linearly with the interlayer distance [8,9]. Since the experimental determination of the surface relaxation involves a relatively high uncertainty [9], rst principles calculations on the surface geometry are of primary importance.…”

Section: To Cite This Versionmentioning

confidence: 99%

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On the surface relaxation of transition metals

Zólyomi

Kollár

Vitos

2008

Philosophical Magazine

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International audienceFirst 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. \begin{keywords}surface relaxation; hcp transition metals; density functional theor

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Section: Resultssupporting

confidence: 54%

Section: To Cite This Versionmentioning

confidence: 99%

Section: To Cite This Versionmentioning

confidence: 99%

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On the surface relaxation of transition metals

Zólyomi

Kollár

Vitos

2008

Philosophical Magazine

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“…This is because in general the surface parameters exhibit strong structure dependence [1]. Transition metal surfaces are of particular interest, since they act as catalysts in various chemical reactions.…”

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confidence: 99%

Surface properties of 3dtransition metals

Punkkinen

Kwon

et al. 2011

Philosophical Magazine

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“…The exchange-correlation interaction was calculated within the generalized gradient approximation (GGA) using the Perdew-Wang parametrization [14]. DFT-based methods are known to provide reliable surface energies for metals [15,16] and compounds [17,18].…”

Section: Computational Detailsmentioning

confidence: 99%