Surface properties of 3d transition metals

Marko P J Punkkinen (1, 2) , Qing-Miao Hu (3) , Se Kyun Kwon (4) , Borje Johansson (5) , János Kollár (6) , Levente Vitos (6)

1 Department of Materials Science and Engineering
2 Department of Physics and Astronomy [Turku]
3 SYNL - Shenyang National Laboratory for Materials Science
4 Graduate Institute of Ferrous Technology
5 Department of Physics
6 MTA SZFKI

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 lower the surface energy and surface stress, leading to compressive stress in Cr and Mn.

Mots clés: Physical Sciences

Domaines: Matière Condensée [cond-mat]

Marko P J Punkkinen, Qing-Miao Hu, Se Kyun Kwon, Borje Johansson, János Kollár, et al.. Surface properties of 3d transition metals. Philosophical Magazine, 2011, ⟨10.1080/14786435.2011.586953⟩. ⟨hal-00714554⟩