Surface properties of 3d transition metals |
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| Authors: | MPJ Punkkinen Q-M Hu SK Kwon B Johansson J Kollár |
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| Institution: | 1. Applied Materials Physics, Department of Materials Science and Engineering , Royal Institute of Technology , Stockholm, SE-100 44, Sweden;2. Department of Physics and Astronomy , University of Turku , Turku, FI-20014, Finland;3. Shenyang National Laboratory for Materials Sciences, Institute of Metal Research , Chinese Academy of Sciences , 72 Wenhua Road, Shenyang, 110016, China;4. Graduate Institute of Ferrous Technology , Pohang University of Science and Technology , Pohang, 790-784, Korea;5. Department of Physics and Materials Science , Uppsala University , Uppsala, SE-75120, Sweden;6. Research Institute for Solid State Physics and Optics , H-1525 P.O.Box 49, Budapest, Hungary |
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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. |
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| Keywords: | surface relaxation surface energy surface stress magnetic transition metals density functional theory |
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