Abstract
The segregation of Cr impurities placed in different layers at four low-index iron surfaces is studied from first principles in the dilute limit of Cr concentration. The surface segregation depends strongly on the surface orientation. For a single Cr atom in the computational cell, configurations with Cr atom in the outer surface layers are found to be unfavorable. However, for higher bulk Cr concentration, the Cr-enriched surfaces are predicted. The magnetic moment on the Cr-solute atoms in surface layers is much increased and follows the trend observed for the Fe-host atoms.
- Received 12 May 2008
DOI:https://doi.org/10.1103/PhysRevB.78.113403
©2008 American Physical Society
