Surface properties of 3d transition metals

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.

Keywords:

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

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.