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Surface properties of 3d transition metals
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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2011 (English)In: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 91, no 27, 3627-3640 p.Article in journal (Refereed) Published
Abstract [en]

Using the projector augmented wave method within density functional theory, we present a systematic study of the layer relaxation, surface energy and surface stress of 3d transition metals. Comparing the calculated trends for the surface energy and stress with those obtained for 4d and 5d metals we find that magnetism has a significant effect on the surface properties. Enhanced surface magnetic moments decrease the size of the surface relaxation, lower the surface energy and surface stress, leading to compressive stress in Cr and Mn.

Place, publisher, year, edition, pages
2011. Vol. 91, no 27, 3627-3640 p.
Keyword [en]
surface relaxation, surface energy, surface stress, magnetic transition metals, density functional theory
National Category
Natural Sciences
URN: urn:nbn:se:kth:diva-84521DOI: 10.1080/14786435.2011.586953ISI: 000298582600006ScopusID: 2-s2.0-80052095120OAI: diva2:499352
QC 20120305Available from: 2012-02-13 Created: 2012-02-13 Last updated: 2012-03-05Bibliographically approved

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Johansson, BörjeVitos, Levente
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