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Philosophical Magazine Volume 91, 2011 - Issue 27
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Part B: Condensed Matter Physics

Surface properties of 3d transition metals

M.P.J. Punkkinen Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm, SE-100 44, Sweden; Department of Physics and Astronomy, University of Turku, Turku, FI-20014, Finland
,
Q.-M. Hu Shenyang National Laboratory for Materials Sciences, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang, 110016, China
,
S.K. Kwon Graduate Institute of Ferrous Technology, Pohang University of Science and Technology, Pohang, 790-784, Korea
,
B. Johansson Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm, SE-100 44, Sweden; Department of Physics and Materials Science, Uppsala University, Uppsala, SE-75120, Sweden
,
J. Kollár Research Institute for Solid State Physics and Optics, H-1525 P.O.Box 49, Budapest, HungaryView further author information
&
L. Vitos Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm, SE-100 44, Sweden; Department of Physics and Materials Science, Uppsala University, Uppsala, SE-75120, Sweden; Research Institute for Solid State Physics and Optics, H-1525 P.O.Box 49, Budapest, HungaryCorrespondence[email protected]
Pages 3627-3640 | Received 28 Feb 2011, Accepted 06 May 2011, Published online: 05 Jul 2011
 
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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.

Acknowledgements

The Swedish Research Council, the Swedish Foundation for International Cooperation in Research and Higher Education (STINT), the Swedish Steel Producer's Association, the Carl Tryggers Foundation, the National Research Foundation of Korea (KSRCP-2008-08) and the Hungarian Scientific Research Fund (research projects OTKA 84078 and K77771-IN83114) are acknowledged for financial support. The calculations were performed at the Finnish IT Center for Science.

Notes

Deceased.

Additional information

Notes on contributors

J. Kollár

Deceased.

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