Surface properties of 3d transition metals

M. P.J. Punkkinen, Q. M. Hu, S. K. Kwon, B. Johansson, J. Kollár, L. Vitos

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)3627-3640
Number of pages14
JournalPhilosophical Magazine
Volume91
Issue number27
DOIs
Publication statusPublished - Sep 21 2011

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Keywords

  • density functional theory
  • magnetic transition metals
  • surface energy
  • surface relaxation
  • surface stress

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Punkkinen, M. P. J., Hu, Q. M., Kwon, S. K., Johansson, B., Kollár, J., & Vitos, L. (2011). Surface properties of 3d transition metals. Philosophical Magazine, 91(27), 3627-3640. https://doi.org/10.1080/14786435.2011.586953