Surface properties of 3d transition metals
2011 (English)In: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 91, no 27, 3627-3640 p.Article in journal (Refereed) Published
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.
surface relaxation, surface energy, surface stress, magnetic transition metals, density functional theory
IdentifiersURN: urn:nbn:se:kth:diva-84521DOI: 10.1080/14786435.2011.586953ISI: 000298582600006ScopusID: 2-s2.0-80052095120OAI: oai:DiVA.org:kth-84521DiVA: diva2:499352
QC 201203052012-02-132012-02-132012-03-05Bibliographically approved